Candesartan cilexetil

C₃₃H₃₄N₆O₆CAS 145040-37-5610.67 g/mol

Open in Covalent MOL file

Acetal Carbonate Ester Ether

Properties

Molecular formula: C₃₃H₃₄N₆O₆
Molar mass: 610.67 g/mol
Exact mass: 610.2540 Da
Melting point: 163 °C (decomposes)
logP: 6.32Crippen estimate
Polar surface area: 143.3 Å²
H-bond donors / acceptors: 1 / 10
Rotatable bonds: 10

Hazards

Danger

H302 Harmful if swallowed26.9% of notifiers
H312 Harmful in contact with skin26.4% of notifiers
H315 Causes skin irritation26.4% of notifiers
H319 Causes serious eye irritation26.4% of notifiers
H332 Harmful if inhaled26.4% of notifiers
H335 May cause respiratory irritation26.4% of notifiers
H360 May damage fertility or the unborn child21.3% of notifiers
H361 Suspected of damaging fertility or the unborn child75.6% of notifiers
H362 May cause harm to breast-fed children15.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure15.7% of notifiers
H400 Very toxic to aquatic life21.3% of notifiers

Aggregated from 197 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P263, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

145040-37-5

SMILES

CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

InChIKey

GHOSNRCGJFBJIB-UHFFFAOYSA-N

InChI

InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester, (±)-
1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-, 1-[[(cyclohexyloxy)carbonyl]oxy]ethyl ester
TCV 116
(±)-1-Hydroxyethyl 2-ethoxy-1-[p-(o-1H-tetrazol-5-ylphenyl)l]-7-benzimidazolecarboxylate, cyclohexyl carbonate (ester)
Atacand
TCY 116
Blopress
2-Ethoxy-1-[(2′-(1H-tetrazol-5-yl)-1,1′-biphenyl-4-yl)methyl]-7-benzimidazolecarboxylic acid 1-(cyclohexyloxycarbonyloxy)ethyl ester
1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-[[2′-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate
1-Cyclohexyloxycarbonyloxyethyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
1-[[(Cyclohexyloxy)carbonyl]oxy]ethyl 2-ethoxy-1-([4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl)-1H-1,3-benzodiazole-7-carboxylate

Work with Candesartan cilexetil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2-ethoxy-1-[[2′-(2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-benzimidazole-7-carboxylate139481-58-671 % similar Candesartan139481-59-765 % similar Methyl 2-ethoxy-1-[[2′-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate147403-52-950 % similar Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate139481-44-049 % similar Methyl 2-ethoxy-1-[[2′-(hydroxyamidino)biphenyl-4-yl]methyl]-1H-benzimidazole-7-carboxylate147403-65-447 % similar Azilsartan147403-03-046 % similar Azilsartan medoxomil863031-21-444 % similar Azilsartan kamedoxomil863031-24-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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