methyl 2-amino-3-sulfanylpropanoate hydrochloride

• ChemBase ID: 83985
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: O=C(C(N)CS)OC.Cl
• Canonical SMILES: COC(=O)C(CS)N.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H
• InChIKey: WHOHXJZQBJXAKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-sulfanylpropanoate hydrochloride
• IUPAC Traditional name: mecysteine hydrochloride hydrochloride
• Synonyms: Methyl 2-amino-3-mercaptopropanoate hydrochloride

Database IDs

• CAS Number: 70361-61-4
• MDL Number: MFCD00173915
• PubChem SID: 162071101
• PubChem CID: 21951

CALCULATED PROPERTIES

• Acid pKa: 9.958875
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9473101
• LogD (pH = 7.4): -0.5501284
• Log P: -0.3842653
• Molar Refractivity: 32.9927 cm^3
• Polarizability: 13.479212 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.348

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Salt Data: HCl