methyl 3-[(4-aminophenyl)formamido]propanoate

• ChemBase ID: 253706
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(c1ccc(N)cc1)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C11H14N2O3/c1-16-10(14)6-7-13-11(15)8-2-4-9(12)5-3-8/h2-5H,6-7,12H2,1H3,(H,13,15)
• InChIKey: AGYOUYKNKGJRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(4-aminophenyl)formamido]propanoate
• IUPAC Traditional name: methyl 3-[(4-aminophenyl)formamido]propanoate
• Synonyms: methyl 3-[(4-aminobenzoyl)amino]propanoate

Database IDs

• MDL Number: MFCD11505360
• PubChem SID: 164309616
• PubChem CID: 12469761

CALCULATED PROPERTIES

• Acid pKa: 15.761945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07694475
• LogD (pH = 7.4): 0.079493724
• Log P: 0.07952632
• Molar Refractivity: 60.2866 cm^3
• Polarizability: 22.467638 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.29

Product Information

• Purity: 95%