2-[(5-chloro-2-methoxyphenyl)amino]acetic acid

• ChemBase ID: 262898
• Molecular Formular: C9H10ClNO3
• Molecular Mass: 215.6336
• Monoisotopic Mass: 215.03492087
• SMILES: c1(NCC(=O)O)cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NCC(=O)O)Cl
• InChI: InChI=1S/C9H10ClNO3/c1-14-8-3-2-6(10)4-7(8)11-5-9(12)13/h2-4,11H,5H2,1H3,(H,12,13)
• InChIKey: NXAKHKLNBVSWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-2-methoxyphenyl)amino]acetic acid
• IUPAC Traditional name: [(5-chloro-2-methoxyphenyl)amino]acetic acid
• Synonyms: 2-[(5-chloro-2-methoxyphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06849813
• PubChem SID: 164318808
• PubChem CID: 28689552

CALCULATED PROPERTIES

• Acid pKa: 3.6567233
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6665595
• LogD (pH = 7.4): -1.9550804
• Log P: 1.3702798
• Molar Refractivity: 53.6044 cm^3
• Polarizability: 20.139238 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.147

Product Information

• Purity: 95%