2-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid hydrochloride

• ChemBase ID: 265820
• Molecular Formular: C10H14ClNO2S
• Molecular Mass: 247.74166
• Monoisotopic Mass: 247.04337737
• SMILES: C(=O)(C(Cc1ccc(SC)cc1)N)O.Cl
• Canonical SMILES: CSc1ccc(cc1)CC(C(=O)O)N.Cl
• InChI: InChI=1S/C10H13NO2S.ClH/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13;/h2-5,9H,6,11H2,1H3,(H,12,13);1H
• InChIKey: ZCGLTWKZDVWGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid hydrochloride
• Synonyms: 2-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD14705859
• PubChem SID: 164321730
• PubChem CID: 47002525

CALCULATED PROPERTIES

• Acid pKa: 2.2177243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5565458
• LogD (pH = 7.4): -0.5600008
• Log P: -0.5565179
• Molar Refractivity: 57.8752 cm^3
• Polarizability: 22.770906 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): -0.997

Product Information

• Purity: 95%