methyl 4-acetamido-2-methoxybenzoate

• ChemBase ID: 288476
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: O=C(OC)c1ccc(NC(=O)C)cc1OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7(13)12-8-4-5-9(11(14)16-3)10(6-8)15-2/h4-6H,1-3H3,(H,12,13)
• InChIKey: OERVVBDWGVOBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-acetamido-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-acetamido-2-methoxybenzoate
• Synonyms: Methyl 4-acetamido-2-methoxybenzoate

Database IDs

• CAS Number: 4093-29-2
• MDL Number: MFCD00065258
• PubChem SID: 180674007
• PubChem CID: 77720

CALCULATED PROPERTIES

• Acid pKa: 13.312126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0567619
• LogD (pH = 7.4): 1.0567614
• Log P: 1.0567619
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 22.194992 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%