3-amino-2-(4-chlorophenyl)propanoic acid

• ChemBase ID: 813227
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(C(CN)c1ccc(cc1)Cl)O
• Canonical SMILES: NCC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
• InChIKey: NCFOMSKIIHPPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(4-chlorophenyl)propanoic acid
• Synonyms: 3-AMINO-2-(4-CHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3107238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89450765
• LogD (pH = 7.4): -0.89355725
• Log P: -0.89278305
• Molar Refractivity: 50.1771 cm^3
• Polarizability: 19.780245 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%