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Valsartan benzyl ester

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Name

Valsartan benzyl ester

EINECS N/A
CAS No. 137863-20-8 Density 1.18 g/cm3
PSA 101.07000 LogP 5.82050
Solubility N/A Melting Point N/A
Formula C31H35N5O3 Boiling Point 720.1 °C at 760 mmHg
Molecular Weight 525.651 Flash Point 389.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 137863-20-8 (N-[2’-(1H-tetrazol-5-yl)biphenyl-4-yl  methyl]-N-Valeryl-(L)-Valine  benzyl  ester) Hazard Symbols Xn
Synonyms

N-[2’-(1H-Tetrazol-5-yl)biphenyl-4-yl methyl]-N-Valeryl-(L)-Valine benzyl ester;L-Valine,N-(1-oxopentyl)-N-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-,phenylmethyl ester (9CI);

Article Data 15

Valsartan benzyl ester Specification

The CAS registry number of Valsartan benzyl ester is 137863-20-8. This chemical is also named as N-[2’-(1H-Tetrazol-5-yl)biphenyl-4-yl methyl]-N-Valeryl-(L)-Valine benzyl ester. In addition, its molecular formula is C31H35N5O3 and molecular weight is 525.649. Its systematic name is called benzyl N-pentanoyl-N-{[2'-(2H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valinate.

Physical properties about Valsartan benzyl ester are: (1)ACD/LogP: 6.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.64; (4)ACD/LogD (pH 7.4): 4.94; (5)ACD/BCF (pH 5.5): 5600.44; (6)ACD/BCF (pH 7.4): 1113.02; (7)ACD/KOC (pH 5.5): 7284.57; (8)ACD/KOC (pH 7.4): 1447.72; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 149.95 cm3; (14)Molar Volume: 445.1 cm3; (15)Surface Tension: 51.5 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 389.3 °C; (18)Enthalpy of Vaporization: 105.2 kJ/mol; (19)Boiling Point: 720.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)[C@@H](N(C(=O)CCCC)Cc4ccc(c2ccccc2c3nnnn3)cc4)C(C)C
(2)InChI: InChI=1/C31H35N5O3/c1-4-5-15-28(37)36(29(22(2)3)31(38)39-21-24-11-7-6-8-12-24)20-23-16-18-25(19-17-23)26-13-9-10-14-27(26)30-32-34-35-33-30/h6-14,16-19,22,29H,4-5,15,20-21H2,1-3H3,(H,32,33,34,35)/t29-/m0/s1
(3)InChIKey: VXKKFWDUSKMRNO-LJAQVGFWBK

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