methyl 3-acetamido-4-methylbenzoate

• ChemBase ID: 806713
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: c1(C(=O)OC)cc(c(cc1)C)NC(=O)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)C)C
• InChI: InChI=1S/C11H13NO3/c1-7-4-5-9(11(14)15-3)6-10(7)12-8(2)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: ZJJPSYCLPBWKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-4-methylbenzoate
• IUPAC Traditional name: methyl 3-acetamido-4-methylbenzoate
• Synonyms: METHYL 3-ACETAMIDO-4-METHYLBENZOATE

Database IDs

• CAS Number: 127506-01-8

CALCULATED PROPERTIES

• Acid pKa: 14.04241
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7278545
• LogD (pH = 7.4): 1.7278545
• Log P: 1.7278545
• Molar Refractivity: 57.9875 cm^3
• Polarizability: 21.408428 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%