5-(2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 172411
• Molecular Formular: C22H21ClN6
• Molecular Mass: 404.89534
• Monoisotopic Mass: 404.15162238
• SMILES: c1(c(cccc1)c1cc2c(cc1)Cn1c(C2)c(nc1CCCC)Cl)c1nn[nH]n1
• Canonical SMILES: CCCCc1nc(c2n1Cc1ccc(cc1C2)c1ccccc1c1n[nH]nn1)Cl
• InChI: InChI=1S/C22H21ClN6/c1-2-3-8-20-24-21(23)19-12-16-11-14(9-10-15(16)13-29(19)20)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,25,26,27,28)
• InChIKey: RSKIKNQMNCWQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{3-butyl-1-chloro-5H,10H-imidazo[1,5-b]isoquinolin-8-yl}phenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 3-butyl-1-chloro-5,10-dihydro-8-[2-(2H-tetrazol-5-yl)phenyl]-imidazo[1,5-b]isoquinoline; Losartan Impurity G; Losartan Imidazo[1,5-b]isoquinoline Impurity

Database IDs

• CAS Number: 165276-38-0
• PubChem SID: 164228321
• PubChem CID: 46782083

CALCULATED PROPERTIES

• Acid pKa: 7.3997483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.725916
• LogD (pH = 7.4): 5.518911
• Log P: 5.8087397
• Molar Refractivity: 128.8669 cm^3
• Polarizability: 45.039185 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L470540

Losartan impurity G.

REFERENCES

• Duncia, J.V., et al.: J. Med. Chem., 33, 1312 (1990)