4-chloro-6,8-dimethylquinoline-3-carbonitrile

• ChemBase ID: 278965
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: c12c(ncc(c1Cl)C#N)c(cc(c2)C)C
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(cc2C)C
• InChI: InChI=1S/C12H9ClN2/c1-7-3-8(2)12-10(4-7)11(13)9(5-14)6-15-12/h3-4,6H,1-2H3
• InChIKey: FTZUDIXIHZJVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,8-dimethylquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6,8-dimethylquinoline-3-carbonitrile
• Synonyms: 4-chloro-6,8-dimethylquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09261368
• PubChem SID: 164334875
• PubChem CID: 24707850

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6178823
• LogD (pH = 7.4): 3.6178842
• Log P: 3.6178842
• Molar Refractivity: 60.5881 cm^3
• Polarizability: 24.200617 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%