(2R)-2-amino-3-sulfanylpropanoic acid hydrate hydrochloride

• ChemBase ID: 796528
• Molecular Formular: C3H10ClNO3S
• Molecular Mass: 175.6344
• Monoisotopic Mass: 175.00699187
• SMILES: Cl.C(=O)([C@H](CS)N)O.O
• Canonical SMILES: N[C@H](C(=O)O)CS.O.Cl
• InChI: InChI=1S/C3H7NO2S.ClH.H2O/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H;1H2/t2-;;/m0../s1
• InChIKey: QIJRTFXNRTXDIP-JIZZDEOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfanylpropanoic acid hydrate hydrochloride
• IUPAC Traditional name: L-cysteine hydrate hydrochloride
• Synonyms: (R)-2-AMino-3-Mercaptopropanoic acid hydrochloride hydrate

Database IDs

• CAS Number: 7048/4/6

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.415023 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%