CAS 114772-55-3

Chemistry, 3 End Use API, 16 Related Intermediates

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1 Intermediates

1 Intermediates

Also known as: 114772-55-3, Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan, 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile, 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole, Mfcd16619233, Schembl541

Molecular Formula

C₂₂H₂₂ClN₃O

Molecular Weight

379.9 g/mol

InChI Key

FGCNIDUBRIVYBP-UHFFFAOYSA-N

1 2D Structure

CAS 114772-55-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzonitrile

2.1.2 InChI

InChI=1S/C22H22ClN3O/c1-2-3-8-21-25-22(23)20(15-27)26(21)14-16-9-11-17(12-10-16)19-7-5-4-6-18(19)13-24/h4-7,9-12,27H,2-3,8,14-15H2,1H3

2.1.3 InChI Key

FGCNIDUBRIVYBP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)CO)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114772-55-3

2. Des[2'-(1h-tetrazol-5-yl)] 2-cyanolosartan

3. 4'-[(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)methyl]-1,1'-biphenyl-2-carbonitrile

4. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl)imidazole

5. Mfcd16619233

6. Schembl541

7. Dtxsid90560148

8. Zinc34293938

9. Akos015896948

10. 4 Inverted Exclamation Mark -[(2-butyl-4-chloro-5-hydroxymethyl)-1h-imidazol-1-yl)methyl]-[1,1 Inverted Exclamation Mark -biphenyl]-2-carbonitrile

11. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile

12. As-13795

13. Cs-0110409

14. Ft-0697348

15. 772b553

16. A846445

17. 1-[(2'-cyano-biphenyl-4-yl) Methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

18. 1-[(2'-cyano-biphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethyl-imidazole

19. 1-[(2'-cyanobiphenyl-4-yl)methyl]-2-butyl-4-chloro-5-hydroxymethylimidazole

20. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-(hydroxymethyl)imidazole

21. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethyl-1h-imidazole

22. 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole

23. 2-n-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)-methyl]-5-(hydroxymethyl) Imidazole

24. 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl]-[1,1'-biphenyl]-2-carbonitrile; 2-butyl-4-chloro-1-[(2'-cyanobiphenyl-4-yl)methyl]-5-hydroxymethylimidazole; 4'-(2-butyl-4-chloro-5-hydroxymethyl-1h-imidazol-1-yl)-1,1'-biphenyl-2-carbonitrile

25. 4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1h-imidazol-1-yl]methyl}[1,1'-biphenyl]-2-carbonitrile

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₂ClN₃O
Molecular Weight	379.9 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	379.1451400 g/mol
Monoisotopic Mass	379.1451400 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	499
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1