2-chloro-3-methyl-3H-imidazo[4,5-f]quinoline

• ChemBase ID: 173449
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: c1cnc2c(c1)c1c(cc2)n(c(n1)Cl)C
• Canonical SMILES: Clc1nc2c(n1C)ccc1c2cccn1
• InChI: InChI=1S/C11H8ClN3/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3
• InChIKey: GJOVRMBVMMUKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methyl-3H-imidazo[4,5-f]quinoline
• IUPAC Traditional name: 2-chloro-3-methylimidazo[4,5-f]quinoline
• Synonyms: 2-Chloro-3-methyl-3H-imidazo[4,5-f]quinoline; 3-Methyl-2-chloro-3H-imidazo[4,5-f]quinoline

Database IDs

• CAS Number: 161087-48-5
• PubChem SID: 164229359
• PubChem CID: 10059215

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.553134
• LogD (pH = 7.4): 2.5548275
• Log P: 2.5548491
• Molar Refractivity: 58.8124 cm^3
• Polarizability: 25.00972 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 177-178°C

Safety Information

• Storage Condition: -20°C Freezer