8-chloro-2-(1H-imidazol-2-yl)quinoline

• ChemBase ID: 780345
• Molecular Formular: C12H8ClN3
• Molecular Mass: 229.66502
• Monoisotopic Mass: 229.04067495
• SMILES: n1c2c(Cl)cccc2ccc1c1ncc[nH]1
• Canonical SMILES: Clc1cccc2c1nc(cc2)c1ncc[nH]1
• InChI: InChI=1S/C12H8ClN3/c13-9-3-1-2-8-4-5-10(16-11(8)9)12-14-6-7-15-12/h1-7H,(H,14,15)
• InChIKey: IBDKKBZHICOMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(1H-imidazol-2-yl)quinoline
• IUPAC Traditional name: 8-chloro-2-(1H-imidazol-2-yl)quinoline
• Synonyms: 8-chloro-2-(1H-imidazol-2-yl)quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.619826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.02411
• LogD (pH = 7.4): 3.0270329
• Log P: 3.0270958
• Molar Refractivity: 72.4685 cm^3
• Polarizability: 25.937994 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -2.93
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1