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

• ChemBase ID: 73747
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: Clc1c(cccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNc1ccccc1Cl
• InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-4-8(7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: IFEQXLURIGIJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)amino]propanoic acid
• Synonyms: 3-(2-Chloroanilino)propionic acid

Database IDs

• CAS Number: 21617-10-7
• MDL Number: MFCD00831691
• PubChem SID: 162038666
• PubChem CID: 2735712

CALCULATED PROPERTIES

• Acid pKa: 3.0746584
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40220314
• LogD (pH = 7.4): -1.2745373
• Log P: 1.1821985
• Molar Refractivity: 51.8406 cm^3
• Polarizability: 19.418827 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%