Basic information
- Name:
Irbesartan
- CAS No.:
138402-11-6
- Molecular Structure:
- Formula:
- C25H28N6O
- Molecular Weight:
- 428.54
- Synonyms:
- BMS 186295;SR 47436;2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one;1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl- 3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]- methyl]-;Avapro;3-byty1-3-[p-(0-1H-tetrazol-5-y1-pheny1)benzy1],3-diazospiro[4,4]non-1-en-4-ketone;Aprovel;138402-11-6;Irbesartan (JAN/USAN);Avapro (TN);
- Density:
- 1.3 g/cm3
- Melting Point:
- 180-181 °C
- Boiling Point:
- 648.6 °C at 760 mmHg
- Flash Point:
- 346 °C
- Appearance:
- white crystalline powder
- Hazard Symbols:
Xn- Risk Codes:
- 22
- Safety Description:
- 26 Details
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Chemistry
Molecular Structure of Irbesartan (CAS NO.138402-11-6):
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IUPAC Name: 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
Empirical Formula: C25H28N6O
Molecular Weight: 428.5294
H bond acceptors: 7
H bond donors: 1
Freely Rotating Bonds: 7
Polar Surface Area: 76.27 Å2
Index of Refraction: 1.689
Molar Refractivity: 125.44 cm3
Molar Volume: 328.2 cm3
Surface Tension: 54.4 dyne/cm
Density: 1.3 g/cm3
Flash Point: 346 °C
Enthalpy of Vaporization: 95.62 kJ/mol
Boiling Point: 648.6 °C at 760 mmHg
Vapour Pressure: 1.05E-16 mmHg at 25°C
Melting point: 180-181°C
InChI
InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
Smiles
C12(C(N(Cc3ccc(c4c(c5[nH]nnn5)cccc4)cc3)C(=N1)CCCC)=O)CCCC2
Product Categories: Active Pharmaceutical Ingredients; Antihypertensive; Hypertension; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; API's
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22
R22:Harmful if swallowed.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Specification
Irbesartan , with CAS number of 138402-11-6, can be called 1,3-Diazaspiro(4.4)non-1-en-4-one, 2-butyl-3-((2-(1H-tetrazol-5-yl)(1,1-biphenyl)-4-yl)methyl)- ; 1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl- 3-[[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]- methyl]- ; Avapro ; 3-byty1-3-[p-(0-1H-tetrazol-5-y1-pheny1)benzy1],3-diazospiro[4,4]non-1-en-4-ketone ; 2-Butyl-3-(p-(o-1H-tetrazol-5-ylphenyl)benzyl)-1,3-diazaspiro(4.4)non-1-en-4-one . It is a crystalline solid, used as an angiotensin II type 1 (AII1)-receptor antagonist. Irbesartan is also available in a combination formulation with a low dose thiazide diuretic, invariably Hydrochlorothiazide, to achieve an additive antihypertensive effect.