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Isotopically Labeled Compounds

Chemicals to which isotopes have been attached in order to label specific atoms. Isotopically labeled compounds are commonly used in synthetic chemistry, characterization techniques such as NMR, and biology.

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1

Phenyl-d5 Isothiocyanate, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 74881-77-9
Molecular Weight (g/mol) 140.217
InChI Formula InChI=1 S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5 H/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Phenyl Isothiocyanate D5
SMILES [2 H]c1c([2 H])c([2 H])c(N=C=S)c([2 H])c1[2 H]
Synonym Benzene-1,2,3,4,5-d5, 6-isothiocyanato- (ACI),6-Isothiocyanatobenzene-1,2,3,4,5-d5 (ACI),Benzene-d5, isothiocyanato- (9 CI),Isothiocyanatobenzene-2,3,4,5,6-d5,Isothiocyanic acid phenyl-d5 ester,Phenyl-d5 isothiocyanate,Thiocarbanil-d5,Phenyl isothiocyanate D5
Recommended Storage Room Temperature
IUPAC Name 1,2,3,4,5-pentadeuterio-6-isothiocyanatobenzene
Molecular Formula C7 D5 N S
Formula Weight 140.046 g/mol
2

Phenyl-d5-acetylene, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 25837-46-1
Molecular Weight (g/mol) 107.164
InChI Formula InChI=1 S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7 H/i3D,4 D,5 D,6 D,7 D
Chemical Name or Material Ethynylbenzene-D5 (phenyl-D5)
SMILES [2 H]c1c([2 H])c([2 H])c(C#C)c([2 H])c1[2 H]
Synonym Benzene-1,2,3,4,5-d5, 6-ethynyl- (ACI),6-Ethynylbenzene-1,2,3,4,5-d5 (ACI),Benzene-d5, ethynyl- (8 CI, 9 CI),Pentadeuterophenylacetylene,Phenyl-d5-acetylene,Ethynylbenzene-d5,Ethynylbenzene-D5 (phenyl-D5),Phenylacetylene-d5
Recommended Storage Room Temperature
IUPAC Name 1,2,3,4,5-pentadeuterio-6-ethynylbenzene
Molecular Formula C8 D5 H
Formula Weight 107.078 g/mol
3

Oxybenzone-(phenyl-13C6), TRC

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Percent Purity >95
Molecular Weight (g/mol) 234.2
InChI Formula InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3/i2+1,3+1,4+1,5+1,6+1,10+1
Chemical Name or Material Oxybenzone-(phenyl-13C6)
SMILES O=C(C1=C(O)C=C(C=C1)OC)[13C]2=[13CH][13CH]=[13CH][13CH]=[13CH]2
Purity Grade Notes HPLC
Recommended Storage +4°C
IUPAC Name (2-hydroxy-4-methoxyphenyl)(phenyl-13C6)methanone
Molecular Formula C813C6H12O3
Formula Weight 234.1
4

Mepanipyrim Phenyl-d5, TRC

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Molecular Weight (g/mol) 228.3
InChI Formula InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)/i4D,5D,6D,8D,9D
Chemical Name or Material Mepanipyrim Phenyl-d5
SMILES [2H]c1c([2H])c([2H])c(Nc2nc(C)cc(n2)C#CC)c([2H])c1[2H]
Recommended Storage -20°C
IUPAC Name 4-methyl-N-(2,3,4,5,6-pentadeuteriophenyl)-6-prop-1-ynyl-pyrimidin-2-amine
Molecular Formula C14 D5 H8 N3
Formula Weight 228.1423
5

Phenyl-d5-acetonitrile, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 70026-36-7
Molecular Weight (g/mol) 122.179
InChI Formula InChI=1 S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5 H,6H2/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material 2-(2,3,4,5,6-pentadeuteriophenyl)acetonitrile
SMILES [2 H]c1c([2 H])c([2 H])c(CC#N)c([2 H])c1[2 H]
Recommended Storage Room Temperature
IUPAC Name 2-(2,3,4,5,6-pentadeuteriophenyl)acetonitrile
Molecular Formula C8 2H5 H2 N
Formula Weight 122.089 g/mol
6

2-Phenyl-d5-ethanol, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 35845-63-7
Molecular Weight (g/mol) 127.2
InChI Formula InChI=1 S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9 H,6-7H2/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Phenethyl Alcohol-d5
SMILES [2 H]c1c([2 H])c([2 H])c(CCO)c([2 H])c1[2 H]
Synonym Benzeneethanol-d5,(2-Hydroxyethyl)benzene-d5,2-Phenethanol-d5,2-Phenyl-1-ethanol-d5,2-Phenylethanol-d5,Phenylethyl Alcohol-d5,β-Phenethanol-d5,β-Phenethyl Alcohol-d5,β-Phenethylol-d5,β-Phenylethanol-d5,β-Phenylethyl Alcohol-d5,NSC 406252-d5,2-Phenyl-d5-ethanol
Recommended Storage Room Temperature
IUPAC Name 2-(2,3,4,5,6-pentadeuteriophenyl)ethanol
Molecular Formula C8 D5 H5 O
Formula Weight 127.1045 g/mol
7

Phenyl-d5-tin Trichloride, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
Molecular Weight (g/mol) 307.204
InChI Formula InChI=1 S/C6H5.3 ClH.Sn/c1-2-4-6-5-3-1;;;;/h1-5 H;3*1 H;/q;;;;+3/p-3/i1D,2 D,3 D,4 D,5 D;;;;
Chemical Name or Material Phenyl-d5-tin Trichloride
SMILES [Cl-].[Cl-].[Cl-].[2 H]c1c([2 H])c([2 H])c([Sn+3 ])c([2 H])c1[2 H]
Recommended Storage Room Temperature
IUPAC Name (2,3,4,5,6-pentadeuteriophenyl)tin(3+);trichloride
Molecular Formula C6 D5 Sn . 3 Cl
Formula Weight 306.879 g/mol
8

Gliclazide-d4 (phenyl-d4), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1185039-30-8
Molecular Weight (g/mol) 327.44
InChI Formula InChI=1 S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13 H,2-4,9-10H2,1H3,(H2,16,17,19)/i5D,6 D,7 D,8 D
Chemical Name or Material Gliclazide-d4
SMILES [2 H]c1c([2 H])c(c([2 H])c([2 H])c1C)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
Recommended Storage Room Temperature
IUPAC Name 1-(3,3 A,4,5,6,6 A-hexahydro-1 H-cyclopenta[c]pyrrol-2-yl)-3-(2,3,5,6-tetradeuterio-4-methylphenyl)sulfonylurea
Molecular Formula C15 2H4 H17 N3 O3 S
Formula Weight 327.1555 g/mol
9

Forchlorfenuron-d5 (phenyl-d5), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1398065-87-6
Molecular Weight (g/mol) 252.71
InChI Formula InChI=1 S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8 H,(H2,14,15,16,17)/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Forchlorfenuron D5 (phenyl D5)
SMILES [2 H]c1c([2 H])c([2 H])c(NC(=O)Nc2ccnc(Cl)c2)c([2 H])c1[2 H]
Synonym Forchlorfenuron D5 (phenyl D5),N-(2-Chloro-4-pyridinyl)-N'-(phenyl-d5)urea,1-(2-Chloro-4-pyridyl)-3-(phenyl-d5)urea
Recommended Storage Room Temperature
IUPAC Name 1-(2-chloropyridin-4-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)urea
Molecular Formula C12 2H5 H5 Cl N3 O
Formula Weight 252.0826 g/mol
10

Fenuron-d5 (phenyl-d5), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1219802-06-8
Molecular Weight (g/mol) 169.24
InChI Formula InChI=1 S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7 H,1-2H3,(H,10,12)/i3D,4 D,5 D,6 D,7 D
Chemical Name or Material Fenuron D5 (phenyl D5)
SMILES [2 H]c1c([2 H])c([2 H])c(NC(=O)N(C)C)c([2 H])c1[2 H]
Synonym Urea, N,N-dimethyl-N'-(phenyl-2,3,4,5,6-d5)-,N,N-Dimethyl-N'-(phenyl-2,3,4,5,6-d5)urea,Fenuron D5 (phenyl D5)
Recommended Storage Room Temperature
IUPAC Name 1,1-dimethyl-3-(2,3,4,5,6-pentadeuteriophenyl)urea
Molecular Formula C9 2H5 H7 N2 O
Formula Weight 169.1263 g/mol
11

D-Phenyl-d5-alanine, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 362049-55-6
Molecular Weight (g/mol) 170.22
InChI Formula InChI=1 S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8 H,6,10H2,(H,11,12)/t8-/m1/s1/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material D-Phenylalanine-d5
SMILES [2 H]c1c([2 H])c([2 H])c(C[C@@H](N)C(=O)O)c([2 H])c1[2 H]
Synonym (2 R)-2-Amino-3-phenylpropanoic Acid-d5,(R)-3-Phenyl-2-aminopropanoic Acid-d5,(R)-Phenylalanine-d5,D-(+)-Phenylalanine-d5,D-alpha-Amino-beta-phenylpropionic Acid-d5,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid,(2 R)-2-Amino-3-(phenyl-d5)propanoic acid
Recommended Storage Room Temperature
IUPAC Name (2 R)-2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
Molecular Formula C9 D5 H6 N O2
Formula Weight 170.1104 g/mol
12

Triamterene-d5 (phenyl-d5), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1189922-23-3
Molecular Weight (g/mol) 258.293
InChI Formula InChI=1 S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5 H,(H6,13,14,15,17,18,19)/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material Triamterene-d5
SMILES [2 H]c1c([2 H])c([2 H])c(c([2 H])c1[2 H])c2nc3c(N)nc(N)nc3nc2N
Synonym Triamterene D5 (ring D5),Triamterene D5 (phenyl D5),6-(2,3,4,5,6-Pentadeuteriophenyl)pteridine-2,4,7-triamine
Recommended Storage Room Temperature
IUPAC Name 6-(2,3,4,5,6-pentadeuteriophenyl)pteridine-2,4,7-triamine
Molecular Formula C12 D5 H6 N7
Formula Weight 258.139 g/mol
13

L-Phenyl-d5-alanine, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 56253-90-8
Molecular Weight (g/mol) 170.22
InChI Formula InChI=1 S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8 H,6,10H2,(H,11,12)/t8-/m0/s1/i1D,2 D,3 D,4 D,5 D
Chemical Name or Material L-Phenylalanine-D5
SMILES [2 H]c1c([2 H])c([2 H])c(C[C@H](N)C(=O)O)c([2 H])c1[2 H]
Synonym L-Phenylalanine-(phenyl-D5),L-Phenylalanine-2,3,4,5,6-d5,L-Phenyl-d5-alanine (9 CI),L-(2,3,4,5,6-2H5)Phenylalanine,L-Phenyl-2,3,4,5,6-d5-alanine,L-Phenylalanine-d5,[2H5]Phenylalanine,d5-ring-L-Phenylalanine
Recommended Storage Room Temperature
IUPAC Name (2 S)-2-amino-3-(2,3,4,5,6-pentadeuteriophenyl)propanoic acid
Molecular Formula C9 2H5 H6 N O2
Formula Weight 170.1104 g/mol
14

Leflunomide-d4 (phenyl-d4), CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 1189987-23-2
Molecular Weight (g/mol) 274.232
InChI Formula InChI=1 S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6 H,1H3,(H,17,18)/i2D,3 D,4 D,5 D
Chemical Name or Material Leflunomide-d4
SMILES [2 H]c1c([2 H])c(c([2 H])c([2 H])c1NC(=O)c2cnoc2C)C(F)(F)F
Synonym 5-Methyl-N-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide,5-Methyl-N-[4-(trifluoromethyl)phenyl-2,3,5,6-d4]-4-isoxazolecarboxamide,Leflunomide-d4,Leflunomide-D4 (phenyl-D4)
Recommended Storage Room Temperature
IUPAC Name 5-methyl-N-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
Molecular Formula C12 D4 H5 F3 N2 O2
Formula Weight 274.087 g/mol
15

2-Phenyl-d5-propane, CDN

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Percent Purity 98 atom % D, min 98% Chemical Purity
CAS 97095-85-7
Molecular Weight (g/mol) 125.2224
InChI Formula InChI=1 S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8 H,1-2H3/i3D,4 D,5 D,6 D,7 D
Chemical Name or Material Isopropylbenzene-D5 (phenyl-D5)
SMILES [2 H]c1c([2 H])c([2 H])c(C(C)C)c([2 H])c1[2 H]
Synonym Benzene-d5, (1-methylethyl)- (9 CI),2-Phenyl-d5-propane,Cumene-2,3,4,5,6-d5,Propan-2-yl-pentadeuteriobenzene,Dimethylphenylmethane-d5,(1-Methylethyl)benzene-d5,Isopropylbenzene-d5,Isopropylbenzene-D5 (phenyl-D5)
Recommended Storage Room Temperature
IUPAC Name 1,2,3,4,5-pentadeuterio-6-propan-2-ylbenzene
Molecular Formula C9 D5 H7
Formula Weight 125.1253 g/mol