methyl 2-acetamido-5-methoxybenzoate

• ChemBase ID: 812673
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: N(c1ccc(cc1C(=O)OC)OC)C(=O)C
• Canonical SMILES: COC(=O)c1cc(OC)ccc1NC(=O)C
• InChI: InChI=1S/C11H13NO4/c1-7(13)12-10-5-4-8(15-2)6-9(10)11(14)16-3/h4-6H,1-3H3,(H,12,13)
• InChIKey: DHGZRMROVNNSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-acetamido-5-methoxybenzoate
• IUPAC Traditional name: methyl 2-acetamido-5-methoxybenzoate
• Synonyms: METHYL 5-METHOXY-N-ACETYLANTHRANILATE

Database IDs

• CAS Number: 39495-36-8

CALCULATED PROPERTIES

• Acid pKa: 12.831292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7067618
• LogD (pH = 7.4): 1.7067604
• Log P: 1.7067618
• Molar Refractivity: 59.4095 cm^3
• Polarizability: 22.194113 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%