ethyl 7-methoxycinnoline-3-carboxylate

• ChemBase ID: 254171
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(nnc2c(c1)ccc(c2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C12H12N2O3/c1-3-17-12(15)11-6-8-4-5-9(16-2)7-10(8)13-14-11/h4-7H,3H2,1-2H3
• InChIKey: JQHZQWKLWUIVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methoxycinnoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-methoxycinnoline-3-carboxylate
• Synonyms: ethyl 7-methoxycinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD09802089
• PubChem SID: 164310081
• PubChem CID: 12445908

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5395917
• LogD (pH = 7.4): 1.5395944
• Log P: 1.5395945
• Molar Refractivity: 62.7077 cm^3
• Polarizability: 24.846151 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.856

Product Information

• Purity: 95%