ethyl 7-amino-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 801386
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1c(cc2oc(cc(=O)c2c1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)cc(cc2)N
• InChI: InChI=1S/C12H11NO4/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6H,2,13H2,1H3
• InChIKey: CNWVQPJMIBPYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-amino-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-amino-4-oxochromene-2-carboxylate
• Synonyms: ETHYL 7-AMINO-4-OXO-4H-CHROMENE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.5164795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2037709
• LogD (pH = 7.4): 1.2042116
• Log P: 1.2042165
• Molar Refractivity: 62.8115 cm^3
• Polarizability: 23.082258 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%