methyl 4-formylquinoline-3-carboxylate

• ChemBase ID: 815698
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1cc2c(cc1)c(c(cn2)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cnc2c(c1C=O)cccc2
• InChI: InChI=1S/C12H9NO3/c1-16-12(15)9-6-13-11-5-3-2-4-8(11)10(9)7-14/h2-7H,1H3
• InChIKey: JTADBBPEVUYCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-formylquinoline-3-carboxylate
• IUPAC Traditional name: methyl 4-formylquinoline-3-carboxylate
• Synonyms: methyl 4-formylquinoline-3-carboxylate

Database IDs

• CAS Number: 81355-40-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8468586
• LogD (pH = 7.4): 1.8468795
• Log P: 1.8468797
• Molar Refractivity: 58.5886 cm^3
• Polarizability: 23.265347 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%