2-chloro-5,7-dimethylquinoline-3-carbonitrile

• ChemBase ID: 62450
• Molecular Formular: C12H9ClN2
• Molecular Mass: 216.66626
• Monoisotopic Mass: 216.04542598
• SMILES: n1c2c(cc(c1Cl)C#N)c(cc(c2)C)C
• Canonical SMILES: N#Cc1cc2c(C)cc(cc2nc1Cl)C
• InChI: InChI=1S/C12H9ClN2/c1-7-3-8(2)10-5-9(6-14)12(13)15-11(10)4-7/h3-5H,1-2H3
• InChIKey: GPSMXYFOSPFFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,7-dimethylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-5,7-dimethylquinoline-3-carbonitrile
• Synonyms: 2-Chloro-5,7-dimethyl-quinoline-3-carbonitrile

Database IDs

• CAS Number: 917747-10-5
• MDL Number: MFCD08899072
• PubChem SID: 162028189
• PubChem CID: 17039802

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8380613
• LogD (pH = 7.4): 3.8380613
• Log P: 3.8380613
• Molar Refractivity: 61.6494 cm^3
• Polarizability: 24.25493 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%