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

• ChemBase ID: 259541
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(C(=O)O)(c1ccc(cc1)Cl)(N)C
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)(N)C
• InChI: InChI=1S/C9H10ClNO2/c1-9(11,8(12)13)6-2-4-7(10)5-3-6/h2-5H,11H2,1H3,(H,12,13)
• InChIKey: FQTSAWDHVYIQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(4-chlorophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-2-(4-chlorophenyl)propanoic acid
• Synonyms: 2-amino-2-(4-chlorophenyl)propanoic acid

Database IDs

• MDL Number: MFCD02662599
• PubChem SID: 164315451
• PubChem CID: 3847762

CALCULATED PROPERTIES

• Acid pKa: 1.6766269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43665963
• LogD (pH = 7.4): -0.44594103
• Log P: -0.43669435
• Molar Refractivity: 49.8794 cm^3
• Polarizability: 19.777983 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%