ethyl 4-oxo-1,4-dihydrocinnoline-3-carboxylate

• ChemBase ID: 273177
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(n[nH]c2c(c1=O)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)9-10(14)7-5-3-4-6-8(7)12-13-9/h3-6H,2H2,1H3,(H,12,14)
• InChIKey: GKZADQFFKFUDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-1,4-dihydrocinnoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-1H-cinnoline-3-carboxylate
• Synonyms: ethyl 4-oxo-1,4-dihydrocinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD18483279
• PubChem SID: 164329087
• PubChem CID: 23320177

CALCULATED PROPERTIES

• Acid pKa: 4.915323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4193282
• LogD (pH = 7.4): 1.4043331
• Log P: 3.0751946
• Molar Refractivity: 58.7991 cm^3
• Polarizability: 21.52119 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.351

Product Information

• Purity: 95%