3-[(3-chloro-4-methylphenyl)amino]propanoic acid

• ChemBase ID: 285813
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1(cc(NCCC(=O)O)ccc1C)Cl
• Canonical SMILES: OC(=O)CCNc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)11)12-5-4-10(13)14/h2-3,6,12H,4-5H2,1H3,(H,13,14)
• InChIKey: LEGMSTVMNKFIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chloro-4-methylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(3-chloro-4-methylphenyl)amino]propanoic acid
• Synonyms: 3-[(3-chloro-4-methylphenyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09755085
• PubChem SID: 180671344
• PubChem CID: 17244978

CALCULATED PROPERTIES

• Acid pKa: 3.979875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.99833757
• LogD (pH = 7.4): -0.64210325
• Log P: 1.2781904
• Molar Refractivity: 56.8818 cm^3
• Polarizability: 21.170797 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%