2-amino-3-(propylsulfanyl)propanoic acid hydrochloride

• ChemBase ID: 259210
• Molecular Formular: C6H14ClNO2S
• Molecular Mass: 199.69886
• Monoisotopic Mass: 199.04337737
• SMILES: C(=O)(C(N)CSCCC)O.Cl
• Canonical SMILES: CCCSCC(C(=O)O)N.Cl
• InChI: InChI=1S/C6H13NO2S.ClH/c1-2-3-10-4-5(7)6(8)9;/h5H,2-4,7H2,1H3,(H,8,9);1H
• InChIKey: LVVXRLFIQQTMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(propylsulfanyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(propylsulfanyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(propylsulfanyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD11857988
• PubChem SID: 164315120
• PubChem CID: 42944946

CALCULATED PROPERTIES

• Acid pKa: 2.6182668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.628669
• LogD (pH = 7.4): -1.6354762
• Log P: -1.6285477
• Molar Refractivity: 42.1964 cm^3
• Polarizability: 16.9024 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.914

Product Information

• Purity: 95%