4-chloro-8-methoxy-5-methylquinoline-3-carbonitrile

• ChemBase ID: 260968
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2C)OC
• Canonical SMILES: COc1ccc(c2c1ncc(c2Cl)C#N)C
• InChI: InChI=1S/C12H9ClN2O/c1-7-3-4-9(16-2)12-10(7)11(13)8(5-14)6-15-12/h3-4,6H,1-2H3
• InChIKey: UWHUQELKCACNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-8-methoxy-5-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-8-methoxy-5-methylquinoline-3-carbonitrile
• Synonyms: 4-chloro-8-methoxy-5-methylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09949588
• PubChem SID: 164316878
• PubChem CID: 24709858

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9467914
• LogD (pH = 7.4): 2.9467914
• Log P: 2.9467914
• Molar Refractivity: 62.0101 cm^3
• Polarizability: 24.948582 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.971

Product Information

• Purity: 95%