4-chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

• ChemBase ID: 287515
• Molecular Formular: C14H14ClN3
• Molecular Mass: 259.73406
• Monoisotopic Mass: 259.08762514
• SMILES: CC(C)Cn1cnc2c1c1ccccc1nc2Cl
• Canonical SMILES: CC(Cn1cnc2c1c1ccccc1nc2Cl)C
• InChI: InChI=1S/C14H14ClN3/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3
• InChIKey: RRCWSLBKLVBFQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline
• IUPAC Traditional name: 4-chloro-1-(2-methylpropyl)imidazo[4,5-c]quinoline
• Synonyms: 4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

Database IDs

• CAS Number: 99010-64-7
• PubChem SID: 180673046
• PubChem CID: 383961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.708976
• LogD (pH = 7.4): 3.7093549
• Log P: 3.7093596
• Molar Refractivity: 73.3968 cm^3
• Polarizability: 30.55436 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%