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

• ChemBase ID: 10062
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C12H10O5/c1-2-16-12(15)9-6-11(14)17-10-5-7(13)3-4-8(9)10/h3-6,13H,2H2,1H3
• InChIKey: SNMUERBNQDOIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-2-oxo-2H-chromene-4-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-2-oxochromene-4-carboxylate
• Synonyms: Ethyl 7-hydroxycoumarin-4-carboxylate

Database IDs

• CAS Number: 1084-45-3
• MDL Number: MFCD00174422
• PubChem SID: 160973369
• PubChem CID: 5702825

CALCULATED PROPERTIES

• Acid pKa: 7.284179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6998851
• LogD (pH = 7.4): 1.3479838
• Log P: 1.7069168
• Molar Refractivity: 59.0464 cm^3
• Polarizability: 22.649448 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false