8-bromo-3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-10-one

• ChemBase ID: 162779
• Molecular Formular: C15H14BrClN2O
• Molecular Mass: 353.64146
• Monoisotopic Mass: 351.99780276
• SMILES: c1(cc2c(cc1)Cn1c(C2=O)c(nc1CCCC)Cl)Br
• Canonical SMILES: CCCCc1nc(c2n1Cc1ccc(cc1C2=O)Br)Cl
• InChI: InChI=1S/C15H14BrClN2O/c1-2-3-4-12-18-15(17)13-14(20)11-7-10(16)6-5-9(11)8-19(12)13/h5-7H,2-4,8H2,1H3
• InChIKey: RBNJODIFPPEZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-10-one
• IUPAC Traditional name: 8-bromo-3-butyl-1-chloro-5H-imidazo[1,5-b]isoquinolin-10-one
• Synonyms: 8-Bromo-3-butyl-1-chloro-5,10-dihydroimidazo[1,5-b]isoquinolin-10(5H)-one

Database IDs

• PubChem SID: 162256914
• PubChem CID: 71314223

CALCULATED PROPERTIES

• Acid pKa: 12.79113
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.513326
• LogD (pH = 7.4): 4.514726
• Log P: 4.5147457
• Molar Refractivity: 84.6756 cm^3
• Polarizability: 31.888002 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - B682005

Intermediate in the production of Losartan impurities