ethyl 7-chloro-2,8-dimethylquinoline-3-carboxylate

• ChemBase ID: 805308
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1(c(c2c(cc1)cc(c(n2)C)C(=O)OCC)C)Cl
• Canonical SMILES: Cc1nc2c(C)c(Cl)ccc2cc1C(=O)OCC
• InChI: InChI=1S/C14H14ClNO2/c1-4-18-14(17)11-7-10-5-6-12(15)8(2)13(10)16-9(11)3/h5-7H,4H2,1-3H3
• InChIKey: QEESKEUCWPHTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-2,8-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-2,8-dimethylquinoline-3-carboxylate
• Synonyms: 7-CHLORO-2,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 948290-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7391155
• LogD (pH = 7.4): 3.7400103
• Log P: 3.7400217
• Molar Refractivity: 71.1907 cm^3
• Polarizability: 28.598417 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%