methyl 6-amino-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 120098
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)N
• InChI: InChI=1S/C11H9NO4/c1-15-11(14)10-5-8(13)7-4-6(12)2-3-9(7)16-10/h2-5H,12H2,1H3
• InChIKey: VELUONZHLNMWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-4-oxochromene-2-carboxylate
• Synonyms: methyl 6-amino-4-oxo-4H-chromene-2-carboxylate

Database IDs

• PubChem SID: 162214451
• PubChem CID: 15158626

CALCULATED PROPERTIES

• Acid pKa: 12.050254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8426972
• LogD (pH = 7.4): 0.84735155
• Log P: 0.8474085
• Molar Refractivity: 58.0629 cm^3
• Polarizability: 21.252731 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds