2-chloro-4,7-dimethylquinoline

• ChemBase ID: 234641
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: n1c2c(c(cc1Cl)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C)Cl
• InChI: InChI=1S/C11H10ClN/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h3-6H,1-2H3
• InChIKey: ZIRCVSFZBBQATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,7-dimethylquinoline
• IUPAC Traditional name: 2-chloro-4,7-dimethylquinoline
• Synonyms: 2-chloro-4,7-dimethylquinoline

Database IDs

• CAS Number: 88499-92-7
• MDL Number: MFCD00100266
• PubChem SID: 164290551
• PubChem CID: 2497647

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9818876
• LogD (pH = 7.4): 3.981964
• Log P: 3.981965
• Molar Refractivity: 55.9278 cm^3
• Polarizability: 22.423794 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.824

Product Information

• Purity: 95%