methyl 3-amino-5-methoxy-1-benzofuran-2-carboxylate

• ChemBase ID: 193815
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c1(c(c2c(o1)ccc(c2)OC)N)C(=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(N)c(o2)C(=O)OC
• InChI: InChI=1S/C11H11NO4/c1-14-6-3-4-8-7(5-6)9(12)10(16-8)11(13)15-2/h3-5H,12H2,1-2H3
• InChIKey: AWDFMQCVWGJQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-methoxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-methoxy-1-benzofuran-2-carboxylate

Database IDs

• PubChem SID: 164249725
• PubChem CID: 645695

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7192501
• LogD (pH = 7.4): 1.7192501
• Log P: 1.7192501
• Molar Refractivity: 57.9655 cm^3
• Polarizability: 22.803022 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds