methyl 3,4-diacetamidobenzoate

• ChemBase ID: 83989
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: N(c1cc(ccc1NC(=O)C)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)C)NC(=O)C
• InChI: InChI=1S/C12H14N2O4/c1-7(15)13-10-5-4-9(12(17)18-3)6-11(10)14-8(2)16/h4-6H,1-3H3,(H,13,15)(H,14,16)
• InChIKey: HGBVBCIDBDCXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-diacetamidobenzoate
• IUPAC Traditional name: methyl 3,4-diacetamidobenzoate
• Synonyms: methyl 3,4-di(acetylamino)benzoate

Database IDs

• CAS Number: 175204-18-9
• MDL Number: MFCD00102571
• PubChem SID: 162071105
• PubChem CID: 2781237

CALCULATED PROPERTIES

• Acid pKa: 12.380394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.45214346
• LogD (pH = 7.4): 0.4521392
• Log P: 0.45214352
• Molar Refractivity: 67.8093 cm^3
• Polarizability: 24.5743 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true