methyl 2-[(3-aminophenyl)formamido]acetate

• ChemBase ID: 258267
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NCC(=O)OC)c1cc(N)ccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cccc(c1)N
• InChI: InChI=1S/C10H12N2O3/c1-15-9(13)6-12-10(14)7-3-2-4-8(11)5-7/h2-5H,6,11H2,1H3,(H,12,14)
• InChIKey: KPFZCMGSPFSUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3-aminophenyl)formamido]acetate
• IUPAC Traditional name: methyl 2-[(3-aminophenyl)formamido]acetate
• Synonyms: methyl [(3-aminobenzoyl)amino]acetate

Database IDs

• MDL Number: MFCD09048615
• PubChem SID: 164314177
• PubChem CID: 11769697

CALCULATED PROPERTIES

• Acid pKa: 15.075894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15943216
• LogD (pH = 7.4): -0.15751097
• Log P: -0.15748641
• Molar Refractivity: 55.5872 cm^3
• Polarizability: 20.638048 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.044

Product Information

• Purity: 95%