2-Ethoxy-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid

HCID 10312563

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Basic information

CAS: 139481-72-4
Standard SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: VBMKOTRJWPIKMG-UHFFFAOYSA-N
Molecular formula: C43H34N6O3
Average molar mass: 682.8 g/mol
Monoisotopic mass: 682.26923897

Names & identifiers

Preferred name: 2-Ethoxy-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acid
IUPAC: 2-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
English name: Trityl candesartan
Molecular formula: C43H34N6O3
Molecular weight: 682.77

Names & synonyms

2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylic acid2-Ethoxy-1-((2'-(1-(triphenylmethyl)-1H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-1H-benzimidazole-7-carboxylic acidRefChem:471391Trityl candesartan139481-72-42-Ethoxy-1-((2'-(1-trityl-1H-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic acidMFCD084361542-ethoxy-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acidC43H34N6O3DTXSID40437932AKOS015896035AC-1477

Show more names

Triphenyl CandesartanN-tityl candesartanTrityl CandesaratanN-Trityl CandesartanN-trimethylcandesartanTrityl Candesartan (C9)Tricycliccandesartan(C9)Candesartan Impurity 8CANDESARTAN INTERMEDIATE A

TritylcandesartanCandesartan Cilexetil Impurity 9AM90290G3PD44GDM8SCHEMBL498030orb1962271orb2900680AB44950

Database identifiers

CAS: 139481-72-4
PubChem CID: 10312563
DTXSID: DTXSID40437932
UNII: G3PD44GDM8
Nikkaji: J1.640.924C

Properties

Computed structural properties

XLogP: 8.9
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 11
Heavy atoms: 52
Formal charge: 0
Complexity: 1,090

Physicochemical properties

Melting point: 163 · 163-165°C
Boiling point: 908.6 · 908.6±75.0 °C(Predicted)
Density: 1.26 · 1.26±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly, Heated)
form: Solid
pka: 2.06 · 2.06±0.10(Predicted)
color: White to Off-White
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H410
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P273-P391-P501
REACH Registrations: Active

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS09
Hazard statements: H302-H410
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P312-P330-P501-P273-P391-P501

Chemistry & industry

Applications

Uses2-Ethoxy-1-((2''-(1-trityl-1H-tetrazol-5-yl)-[1,1''-biphenyl]-4-yl)methyl)-1H-benzo[d]imidazole-7-carboxylic Acid can be used as reagent/reactant in preparation of the anti-hypertensive drug candesartan cilexetil.

UsesCandesartan analog as angiotensin II antagonist.