methyl 2,4-dimethylquinoline-3-carboxylate

• ChemBase ID: 813616
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cc2c(cc1)c(c(c(n2)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1c(C)nc2c(c1C)cccc2
• InChI: InChI=1S/C13H13NO2/c1-8-10-6-4-5-7-11(10)14-9(2)12(8)13(15)16-3/h4-7H,1-3H3
• InChIKey: XQLNMJAKGKSIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: methyl 2,4-dimethylquinoline-3-carboxylate
• Synonyms: METHYL 2,4-DIMETHYLQUINOLINE-3-CARBOXYLATE

Database IDs

• CAS Number: 742690-32-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.710886
• LogD (pH = 7.4): 2.7782366
• Log P: 2.779169
• Molar Refractivity: 61.6373 cm^3
• Polarizability: 24.907951 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%