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

• ChemBase ID: 42423
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(C(=O)O)C(c1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C10H13NO2S/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: ZJVWWXSYESPZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(methylsulfanyl)phenyl]propanoic acid
• Synonyms: 3-Amino-3-[4-(methylsulfanyl)phenyl]propanoic acid; 3-amino-3-[4-(methylthio)phenyl]propanoic acid; 3-amino-3-(4-(methylthio)phenyl)propanoic acid

Database IDs

• CAS Number: 412925-13-4
• MDL Number: MFCD02653333
• PubChem SID: 162047186
• PubChem CID: 592466

CALCULATED PROPERTIES

• Acid pKa: 3.788417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76738673
• LogD (pH = 7.4): -0.762069
• Log P: -0.7612751
• Molar Refractivity: 57.7445 cm^3
• Polarizability: 22.768557 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%
• Classification: Derivatives & analogs of Natural Compounds