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Trityl Irbesartan

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Name

Trityl Irbesartan

EINECS
CAS No. 138402-10-5 Density 1.201 g/cm3
Solubility Melting Point
Formula C44H42N6O Boiling Point 834.612 °C at 760 mmHg
Molecular Weight 670.84 Flash Point 458.557 °C
Transport Information Appearance White powder
Safety Risk Codes
Molecular Structure Molecular Structure of 138402-10-5 (Trityl Irbesartan) Hazard Symbols
Synonyms

2-Butyl-3-[[4-[2-(2-trityl-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one;

 

Trityl Irbesartan Specification

The Trityl Irbesartan, with the CAS registry number 138402-10-5,is also known as 2-Butyl-3-[[4-[2-(2-trityl-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one. It belongs to the product categories of Irbesartan. This chemical's molecular formula is C44H42N6O and molecular weight is 670.84. What's more,Its systematic name is 2-Butyl-3-{[2'-(1-trityl-1H-tetrazol-5-yl)-4-biphenylyl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one.

Physical properties about Trityl Irbesartan are:
(1)ACD/LogP:  10.351; (2)# of Rule of 5 Violations:  2; (3)ACD/LogD (pH 5.5):  10.35; (4)ACD/LogD (pH 7.4):  10.35; (5)ACD/BCF (pH 5.5):  1000000.00; (6)ACD/BCF (pH 7.4):  1000000.00; (7)ACD/KOC (pH 5.5):  10000000.00; (8)ACD/KOC (pH 7.4):  10000000.00; (9)#H bond acceptors:  7; (10)#H bond donors:  0; (11)#Freely Rotating Bonds:  11; (12)Index of Refraction:  1.662; (13)Molar Refractivity:  206.806 cm3; (14)Molar Volume:  558.613 cm3; (15)Surface Tension:  50.625 dyne/cm; (16)Density:  1.201 g/cm3; (17)Flash Point:  458.557 °C; (18)Enthalpy of Vaporization:  121.284 kJ/mol; (19)Boiling Point:  834.612 °C at 760 mmHg; (20)Vapour Pressure:  0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1N(\C(=N/C12CCCC2)CCCC)Cc3ccc(cc3)c8ccccc8c4nnnn4C(c5ccccc5)(c6ccccc6)c7ccccc7;
(2)Std. InChI:InChI=1S/C44H42N6O/c1-2-3-25-40-45-43(30-15-16-31-43)42(51)49(40)32-33-26-28-34(29-27-33)38-23-13-14-24-39(38)41-46-47-48-50(41)44(35-17-7-4-8-18-35,36-19-9-5-10-20-36)37-21-11-6-12-22-37/h4-14,17-24,26-29H,2-3,15-16,25,30-32H2,1H3;
(3)Std. InChIKey:IPEZQBALWLNRGH-UHFFFAOYSA-N.

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