ethyl 2,7-dimethylquinoline-3-carboxylate

• ChemBase ID: 87877
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1c(c(cc2ccc(cc12)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2nc1C)C
• InChI: InChI=1S/C14H15NO2/c1-4-17-14(16)12-8-11-6-5-9(2)7-13(11)15-10(12)3/h5-8H,4H2,1-3H3
• InChIKey: XECUIRQNZBISJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,7-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,7-dimethylquinoline-3-carboxylate
• Synonyms: 2,7-Dimethylquinoline-3-carboxylic acid ethyl ester; Ethyl 2,7-dimethylquinoline-3-carboxylate; 2,7-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 892874-65-6
• MDL Number: MFCD08437573
• PubChem SID: 162074917
• PubChem CID: 17039609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1220407
• LogD (pH = 7.4): 3.1357987
• Log P: 3.135977
• Molar Refractivity: 66.3859 cm^3
• Polarizability: 26.753479 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%