2-amino-3-(2-chlorophenyl)propanoic acid

• ChemBase ID: 70410
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C(Cc1c(cccc1)Cl)N)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1Cl)N
• InChI: InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: CVZZNRXMDCOHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(2-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(2-chlorophenyl)propanoic acid
• Synonyms: 2-Amino-3-(2-chlorophenyl)propanoic acid; 2-AMINO-3-(2-CHLORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 14091-11-3
• MDL Number: MFCD00037774
• PubChem SID: 162036129
• PubChem CID: 85679

CALCULATED PROPERTIES

• Acid pKa: 1.8550739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.58083665
• LogD (pH = 7.4): -0.5850609
• Log P: -0.58090013
• Molar Refractivity: 49.9211 cm^3
• Polarizability: 19.78481 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%