methyl 2-[(4-aminophenyl)formamido]acetate hydrochloride

• ChemBase ID: 78220
• Molecular Formular: C10H13ClN2O3
• Molecular Mass: 244.67482
• Monoisotopic Mass: 244.06146997
• SMILES: Nc1ccc(cc1)C(=O)NCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CNC(=O)c1ccc(cc1)N.Cl
• InChI: InChI=1S/C10H12N2O3.ClH/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7;/h2-5H,6,11H2,1H3,(H,12,14);1H
• InChIKey: HKCWWIWEVTZOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-aminophenyl)formamido]acetate hydrochloride
• IUPAC Traditional name: P-aminohippuric acid, ME ester hydrochloride
• Synonyms: Methyl [(4-aminobenzoyl)amino]acetate hydrochloride

Database IDs

• CAS Number: 5259-86-9
• MDL Number: MFCD07329992
• PubChem SID: 162104451
• PubChem CID: 16232242

CALCULATED PROPERTIES

• Acid pKa: 15.6959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1597443
• LogD (pH = 7.4): -0.15751491
• Log P: -0.15748641
• Molar Refractivity: 55.5872 cm^3
• Polarizability: 20.637243 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%
• Salt Data: HCl