ethyl 6-fluoro-2-methylquinoline-3-carboxylate

• ChemBase ID: 94438
• Molecular Formular: C13H12FNO2
• Molecular Mass: 233.2382832
• Monoisotopic Mass: 233.08520685
• SMILES: n1c(c(cc2cc(ccc12)F)C(=O)OCC)C
• Canonical SMILES: Cc1nc2ccc(cc2cc1C(=O)OCC)F
• InChI: InChI=1S/C13H12FNO2/c1-3-17-13(16)11-7-9-6-10(14)4-5-12(9)15-8(11)2/h4-7H,3H2,1-2H3
• InChIKey: KISFDCXMMHLADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-2-methylquinoline-3-carboxylate
• Synonyms: Ethyl 6-fluoro-2-methylquinoline-3-carboxylate; 6-FLUORO-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 282540-26-5
• MDL Number: MFCD03541053
• PubChem SID: 162081092
• PubChem CID: 663463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7644637
• LogD (pH = 7.4): 2.7652476
• Log P: 2.7652576
• Molar Refractivity: 61.5611 cm^3
• Polarizability: 24.620995 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 98%