methyl 5,7-dimethoxycinnoline-3-carboxylate

• ChemBase ID: 254172
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(nnc2c(c1)c(cc(c2)OC)OC)C(=O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)nnc(c2)C(=O)OC
• InChI: InChI=1S/C12H12N2O4/c1-16-7-4-9-8(11(5-7)17-2)6-10(14-13-9)12(15)18-3/h4-6H,1-3H3
• InChIKey: DSDCEYAJAHPJQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,7-dimethoxycinnoline-3-carboxylate
• IUPAC Traditional name: methyl 5,7-dimethoxycinnoline-3-carboxylate
• Synonyms: methyl 5,7-dimethoxycinnoline-3-carboxylate

Database IDs

• MDL Number: MFCD09802090
• PubChem SID: 164310082
• PubChem CID: 17504263

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0251122
• LogD (pH = 7.4): 1.0251153
• Log P: 1.0251153
• Molar Refractivity: 64.4223 cm^3
• Polarizability: 25.540543 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.755

Product Information

• Purity: 95%