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

• ChemBase ID: 162778
• Molecular Formular: C15H16BrClN2
• Molecular Mass: 339.65794
• Monoisotopic Mass: 338.0185382
• SMILES: c1(cc2c(cc1)Cn1c(C2)c(nc1CCCC)Cl)Br
• Canonical SMILES: CCCCc1nc(c2n1Cc1ccc(cc1C2)Br)Cl
• InChI: InChI=1S/C15H16BrClN2/c1-2-3-4-14-18-15(17)13-8-11-7-12(16)6-5-10(11)9-19(13)14/h5-7H,2-4,8-9H2,1H3
• InChIKey: WRYSWTBLGKTJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162256913
• PubChem CID: 71314222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.914139
• LogD (pH = 7.4): 4.9902124
• Log P: 4.991279
• Molar Refractivity: 83.9913 cm^3
• Polarizability: 31.520102 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - B681995

Intermediate in the production of Losartan impurities