4-chloro-6-ethoxyquinoline-3-carbonitrile

• ChemBase ID: 261083
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: c12c(c(C#N)cnc1ccc(c2)OCC)Cl
• Canonical SMILES: CCOc1ccc2c(c1)c(Cl)c(cn2)C#N
• InChI: InChI=1S/C12H9ClN2O/c1-2-16-9-3-4-11-10(5-9)12(13)8(6-14)7-15-11/h3-5,7H,2H2,1H3
• InChIKey: SOVBAZRGYMSSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-ethoxyquinoline-3-carbonitrile
• Synonyms: 4-chloro-6-ethoxyquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09946669
• PubChem SID: 164316993
• PubChem CID: 24707154

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7901764
• LogD (pH = 7.4): 2.790178
• Log P: 2.790178
• Molar Refractivity: 61.7175 cm^3
• Polarizability: 25.020906 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.001

Product Information

• Purity: 95%