methyl 2-methylquinoline-6-carboxylate

• ChemBase ID: 293205
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: O=C(c1ccc2nc(C)ccc2c1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-9-7-10(12(14)15-2)5-6-11(9)13-8/h3-7H,1-2H3
• InChIKey: KGSIXOOGGCSYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methylquinoline-6-carboxylate
• IUPAC Traditional name: methyl 2-methylquinoline-6-carboxylate
• Synonyms: Methyl 2-methylquinoline-6-carboxylate; Methyl 2-Methyl-6-quinolinecarboxylate

Database IDs

• CAS Number: 108166-01-4
• MDL Number: MFCD02690144
• PubChem SID: 180678736
• PubChem CID: 2308822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.212381
• LogD (pH = 7.4): 2.2650318
• Log P: 2.2657475
• Molar Refractivity: 56.5961 cm^3
• Polarizability: 23.138874 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%