CAS 114798-27-5 | [1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]- | CAS Number 114798-27-5

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114798-27-5 | [1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-

CAS No: 114798-27-5 Catalog No: AG000F84 MDL No:

Product Description

Catalog Number:

AG000F84

Chemical Name:

[1,1'-Biphenyl]-2-carboxylic acid, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-

CAS Number:

114798-27-5

Molecular Formula:

C22H23ClN2O3

Molecular Weight:

398.8826

IUPAC Name:

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

InChI:

InChI=1S/C22H23ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28)

InChI Key:

UUPNFNCKGJOLQE-UHFFFAOYSA-N

SMILES:

CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)CO)Cl

Properties

Complexity:

498

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

398.14g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

398.887g/mol

Monoisotopic Mass:

398.14g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

75.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.6

Literature

Title	Journal
Pharmacophore, drug metabolism, and pharmacokinetics models on non-peptide AT1, AT2, and AT1/AT2 angiotensin II receptor antagonists.	Journal of medicinal chemistry 20050630
Non-peptide angiotensin II receptor antagonists: chemical feature based pharmacophore identification.	Journal of medicinal chemistry 20030227
Nonpeptide angiotensin II receptor antagonists: the next generation in antihypertensive therapy.	Journal of medicinal chemistry 19960202