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139481-69-9

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Basic Information
CAS No.: 139481-69-9
Name: Ethyl-2-Ethoxy-1-[[(2'-(1h-Tetrazol-5-Yl)Biphenyl-4-Yl)Methyl]Benzimidazole]-7-Carboxylate
Article Data: 12
Molecular Structure:
Molecular Structure of 139481-69-9 (Ethyl-2-Ethoxy-1-[[(2'-(1h-Tetrazol-5-Yl)Biphenyl-4-Yl)Methyl]Benzimidazole]-7-Carboxylate)
Formula: C25H22N6O3
Molecular Weight: 454.488
Synonyms: 1H-Benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, methyl ester (9CI);Methyl 1-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]-2-ethoxybenzimidazole-7-carboxylate;Methyl 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]benzimidazole-7-carboxylate;
EINECS: 604-139-3
Density: 1.357 g/cm3
Melting Point: 169-173°C
Boiling Point: 704.488 °C at 760 mmHg
Flash Point: 379.861 °C
PSA: 107.81000
LogP: 4.50710
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Specification

The CAS register number of Ethyl-2-ethoxy-1-[[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]benzimidazole]-7-carboxylate is 139481-69-9. It also can be called as 1H-benzimidazole-7-carboxylic acid, 2-ethoxy-1-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-, ethyl ester and the systematic name about this chemical is ethyl 2-ethoxy-1-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-1H-benzimidazole-7-carboxylate. The molecular formula about this chemical is C26H24N6O3 and molecular weight is 468.51. This chemical can be used as an intermediate in the preparation of Candesartan (C175575).

Physical properties about Ethyl-2-ethoxy-1-[[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]benzimidazole]-7-carboxylate are: (1)ACD/LogP: 6.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 573; (6)ACD/BCF (pH 7.4): 114; (7)ACD/KOC (pH 5.5): 1429; (8)ACD/KOC (pH 7.4): 284; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 107.81Å2; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 132.115 cm3; (15)Molar Volume: 350.941 cm3; (16)Polarizability: 52.375x10-24cm3; (17)Surface Tension: 52.831 dyne/cm; (18)Enthalpy of Vaporization: 103.769 kJ/mol; (19)Boiling Point: 709.56 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cccc2nc(OCC)n(c12)Cc5ccc(c3ccccc3c4nnnn4)cc5
(2)InChI: InChI=1/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
(3)InChIKey: BCPWNYREAURMOP-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C26H24N6O3/c1-3-34-25(33)21-10-7-11-22-23(21)32(26(27-22)35-4-2)16-17-12-14-18(15-13-17)19-8-5-6-9-20(19)24-28-30-31-29-24/h5-15H,3-4,16H2,1-2H3,(H,28,29,30,31)
(5)Std. InChIKey: BCPWNYREAURMOP-UHFFFAOYSA-N