InChI: | InChI=1/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) |
Specification: |
The CAS register number of Losartan carboxylic acid is 124750-92-1. It also can be called as 2-Butyl-4-chloro-1-[2'-(1H-tetrazol-5-yl)biphenyl-4-ylmethyl]imidazole-5-carboxylic acid and the IUPAC name about this chemical is 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid. The molecular formula about this chemical is C22H21ClN6O2 and molecular weight is 436.89. It belongs to the following product categories, such as Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals and so on. This chemical can be used as a metabolite of Losartan.
Physical properties about Losartan carboxylic acid are: (1)ACD/LogP: 3.61; (2)ACD/LogD (pH 5.5): -0.1; (3)ACD/LogD (pH 7.4): -0.53; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 87.72Å2; (12)Index of Refraction: 1.695; (13)Molar Refractivity: 119.08 cm3; (14)Molar Volume: 309.7 cm3; (15)Polarizability: 47.21x10-24cm3; (16)Surface Tension: 56.7 dyne/cm; (17)Enthalpy of Vaporization: 108.7 kJ/mol; (18)Boiling Point: 707.8 °C at 760 mmHg; (19)Vapour Pressure: 5.04E-21 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(Cl)nc(n1Cc4ccc(c2ccccc2c3nnnn3)cc4)CCCC
(2)InChI: InChI=1/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
(3)InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)
(5)Std. InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
mouse |
LD50 |
intraperitoneal |
441mg/kg (441mg/kg) |
SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE
BEHAVIORAL: TREMOR
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION |
Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 3959, 1994. |
|