methyl 2-[2-(4-aminophenyl)acetamido]acetate

• ChemBase ID: 258528
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(NCC(=O)OC)Cc1ccc(N)cc1
• Canonical SMILES: COC(=O)CNC(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C11H14N2O3/c1-16-11(15)7-13-10(14)6-8-2-4-9(12)5-3-8/h2-5H,6-7,12H2,1H3,(H,13,14)
• InChIKey: JPXDRYXLDMJEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-aminophenyl)acetamido]acetate
• IUPAC Traditional name: methyl 2-[2-(4-aminophenyl)acetamido]acetate
• Synonyms: methyl 2-[1-(4-aminophenyl)acetamido]acetate

Database IDs

• MDL Number: MFCD09047479
• PubChem SID: 164314438
• PubChem CID: 16775061

CALCULATED PROPERTIES

• Acid pKa: 12.706822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19858553
• LogD (pH = 7.4): -0.17759728
• Log P: -0.17732103
• Molar Refractivity: 59.6386 cm^3
• Polarizability: 22.676504 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.311

Product Information

• Purity: 95%