methyl 4-methylquinoline-3-carboxylate

• ChemBase ID: 815697
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1cc2c(cc1)c(c(cn2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cnc2c(c1C)cccc2
• InChI: InChI=1S/C12H11NO2/c1-8-9-5-3-4-6-11(9)13-7-10(8)12(14)15-2/h3-7H,1-2H3
• InChIKey: FEGFLBLOPSGMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18936-34-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.639909
• LogD (pH = 7.4): 2.6476984
• Log P: 2.6477988
• Molar Refractivity: 57.0458 cm^3
• Polarizability: 23.142498 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%