methyl 2-[(4-chlorophenyl)amino]acetate

• ChemBase ID: 123222
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C(=O)(CNc1ccc(Cl)cc1)OC
• Canonical SMILES: COC(=O)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO2/c1-13-9(12)6-11-8-4-2-7(10)3-5-8/h2-5,11H,6H2,1H3
• InChIKey: HUPQJKATNYSUHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-chlorophenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(4-chlorophenyl)amino]acetate
• Synonyms: methyl 2-((4-chlorophenyl)amino)acetate

Database IDs

• PubChem SID: 162217575
• PubChem CID: 11298576

CALCULATED PROPERTIES

• Acid pKa: 15.964108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6738802
• LogD (pH = 7.4): 1.6739452
• Log P: 1.673946
• Molar Refractivity: 51.9103 cm^3
• Polarizability: 19.646656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true