Benzenebutanoic acid, α,2-diamino-γ-oxo-, (S)-, sulfate (1:1), monohydrate

CAS Registry Number®

5965-60-6
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CAS Name

Benzenebutanoic acid, α,2-diamino-γ-oxo-, (S)-, sulfate (1:1), monohydrate

Molecular Formula

C10H12N2O3.H2O4S.H2O

Cite this Page

Benzenebutanoic acid, α,2-diamino-γ-oxo-, (S)-, sulfate (1:1), monohydrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=5965-60-6 (retrieved 2024-09-19) (CAS RN: 5965-60-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    178 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C10H12N2O3.H2O4S.H2O/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15;1-5(2,3)4;/h1-4,8H,5,11-12H2,(H,14,15);(H2,1,2,3,4);1H2/t8-;;/m0../s1

InChIKey

InChIKey=SHULPFGDFMGUFP-JZGIKJSDSA-N

SMILES

S(=O)(=O)(O)O.C(C[C@@H](C(O)=O)N)(=O)C1=C(N)C=CC=C1.O

Canonical SMILES

O=C(O)C(N)CC(=O)C=1C=CC=CC1N.O=S(=O)(O)O.O

Other Names for this Substance

  • Benzenebutanoic acid, α,2-diamino-γ-oxo-, (S)-, sulfate (1:1), monohydrate
  • L-Kynurenine sulfate monohydrate