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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

(±)-Doxylamine-d5 Succinate (phenyl-d5), CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 1216840-94-6
Molecular Weight (g/mol) 393.49
InChI Formula InChI=1 S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12 H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i4D,5 D,6 D,9 D,10 D;
Chemical Name or Material Doxylamine-d5 Succinate
SMILES [2 H]c1c([2 H])c([2 H])c(c([2 H])c1[2 H])C(C)(OCCN(C)C)c2ccccn2.OC(=O)CCC(=O)O
Synonym Doxylamine-d5 Succinate
Recommended Storage Room Temperature
IUPAC Name butanedioic acid;N,N-dimethyl-2-[1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethoxy]ethanamine
Molecular Formula C17 2H5 H17 N2 O . C4 H6 O4
Formula Weight 393.2312 g/mol
2

Sodium bis(1H,1H,2H,2H-[1,2-13D2]Perfluorooctyl)phosphate, TRC

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Molecular Weight (g/mol) 816.12
InChI Formula InChI=1S/C16H9F26O4P.Na/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42;/h1-4H2,(H,43,44);/q;+1/p-1/i1+1,2+1,3+1,4+1;
Chemical Name or Material Sodium bis(1H,1H,2H,2H-[1,2-13C2]Perfluorooctyl)phosphate
SMILES [Na+].[O-]P(=O)(O[13CH2][13CH2]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[13CH2][13CH2]C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
Recommended Storage +4°C
IUPAC Name sodium;bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro(1,2-^{13}C_{2})octyl) phosphate
Molecular Formula 13C4 C12 H8 F26 O4 P . Na
Formula Weight 815.9777
3

2,6-Di-tert-butyl-4-methyl-d3-phenol, CDN

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Percent Purity 99 atom % D, min 98% Chemical Purity
CAS 86819-59-2
Molecular Weight (g/mol) 223.369
InChI Formula InChI=1 S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16 H,1-7H3/i1D3
Chemical Name or Material 2,6-Di-tert-butyl-4-methyl-d3-phenol
SMILES [2 H]C([2 H])([2 H])c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
Synonym Phenol, 2,6-bis(1,1-dimethylethyl)-4-(methyl-d3)- (9 CI),p-Cres-α,α,α-d3-ol, 2,6-di-tert-butyl- (7 CI),2,6-Di-tert-butyl-4-[α,α,α-2H3]methylphenol,2,6-Di-tert-butyl-4-trideuteriomethyl-phenol,2,6-Di-tert-butyl-4-methyl-d3-phenol,Butylhydroxytoluene-d3,Butylhydroxytoluene-D3 (4-methyl-D3)
Recommended Storage Room Temperature
IUPAC Name 2,6-ditert-butyl-4-(trideuteriomethyl)phenol
Molecular Formula C15 D3 H21 O
Formula Weight 223.202 g/mol
4

1-[4-(2-(Azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole-d4 (>85%), TRC

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Molecular Weight (g/mol) 654.872
InChI Formula InChI=1S/C44H46N2O3/c1-34-42-30-41(49-33-37-14-8-5-9-15-37)24-25-43(42)46(44(34)38-18-22-40(23-19-38)48-32-36-12-6-4-7-13-36)31-35-16-20-39(21-17-35)47-29-28-45-26-10-2-3-11-27-45/h4-9,12-25,30H,2-3,10-11,26-29,31-33H2,1H3/i28D2,29D2
Chemical Name or Material 1-[4-(2-(Azepan-1-yl)ethoxy)benzyl]-5-(benzyloxy)-2-(4-(benzyloxy)phenyl)-3-methyl-1H-indole-d4
SMILES [2H]C([2H])(Oc1ccc(Cn2c(c(C)c3cc(OCc4ccccc4)ccc23)c5ccc(OCc6ccccc6)cc5)cc1)C([2H])([2H])N7CCCCCC7
Synonym 1-[[4-[2-(Hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-3-methyl-5-(phenylmethoxy)-2-[4-(phenylmethoxy)phenyl]-1H-indole-d4
Recommended Storage -20°C
IUPAC Name 1-[[4-[2-(azepan-1-yl)-1,1,2,2-tetradeuterioethoxy]phenyl]methyl]-3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)indole
Molecular Formula C44 D4 H42 N2 O3
Formula Weight 654.376