2-amino-4-sulfanylbutanoic acid hydrochloride

• ChemBase ID: 273678
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: C(=O)(C(N)CCS)O.Cl
• Canonical SMILES: NC(C(=O)O)CCS.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c5-3(1-2-8)4(6)7;/h3,8H,1-2,5H2,(H,6,7);1H
• InChIKey: PDUMWBLAPMSFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-sulfanylbutanoic acid hydrochloride
• IUPAC Traditional name: homocysteine hydrochloride
• Synonyms: 2-amino-4-sulfanylbutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18785534
• PubChem SID: 164329588
• PubChem CID: 23514286

CALCULATED PROPERTIES

• Acid pKa: 2.4585538
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5765834
• LogD (pH = 7.4): -2.580165
• Log P: -2.5764673
• Molar Refractivity: 32.935 cm^3
• Polarizability: 13.237369 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.072

Product Information

• Purity: 95%