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| CAS No.: | 151257-01-1 |
|---|---|
| Name: | 2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloride |
| Article Data: | 1 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C11H18N2O.HCl |
| Molecular Weight: | 230.738 |
| Synonyms: | 1,3-Diazaspiro[4.4]non-1-en-4-one,2-butyl-, monohydrochloride (9CI);2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-onehydrochloride;2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloride; |
| EINECS: | 424-560-4 |
| Boiling Point: | 328.6 °C at 760 mmHg |
| Flash Point: | 152.6 °C |
| Solubility: | Soluble in water |
| Appearance: | white or pale white crystal powder |
| PSA: | 41.46000 |
| LogP: | 2.58410 |
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Specification
The systematic name of 2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloride is 2-butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride (1:1). With the CAS registry number 151257-01-1, it is also named as 1,3-diazaspiro[4.4]non-1-en-4-one, 2-butyl-, hydrochloride (1:1). The product's categories are intermediates of Irbesartan. It is white or pale white crystal powder which is used as intermediates of drug irbesartan in the treatment of hypertension.
The other characteristics of 2-Butyl-4-spirocyclopentane-2-imidazolin-5-one hydrochloridecan be summarized as:
(1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 20; (6)ACD/BCF (pH 7.4): 20; (7)ACD/KOC (pH 5.5): 300; (8)ACD/KOC (pH 7.4): 302; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.67 ?2; (13)Flash Point: 152.6 °C; (14)Enthalpy of Vaporization: 58.24 kJ/mol; (15)Boiling Point: 328.6 °C at 760 mmHg; (16)Vapour Pressure: 0.000135 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Cl.O=C1N\C(=N/C12CCCC2)CCCC
2. InChI:InChI=1/C11H18N2O.ClH/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11;/h2-8H2,1H3,(H,12,13,14);1H
3. InChIKey:WWRHZLCKSVQRBG-UHFFFAOYAM