ethyl 2-methylquinoline-3-carboxylate

• ChemBase ID: 59093
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1cccc2c1nc(c(c2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2ccccc2nc1C
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2/h4-8H,3H2,1-2H3
• InChIKey: DUBPJEDOCJXVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-methylquinoline-3-carboxylate
• Synonyms: Ethyl 2-methylquinoline-3-carboxylate; 2-METHYL-QUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 15785-08-7
• MDL Number: MFCD00195614
• PubChem SID: 162063856
• PubChem CID: 647634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.616618
• LogD (pH = 7.4): 2.6224804
• Log P: 2.6225555
• Molar Refractivity: 61.3447 cm^3
• Polarizability: 24.988989 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%