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18342-39-7

Basic Information
CAS No.: 18342-39-7
Name: Isopyrin hydrochloride
Molecular Structure:
Molecular Structure of 18342-39-7 (Isopyrin hydrochloride)
Formula: C14H19N3O.HCl
Molecular Weight: 281.78
Synonyms: 3H-Pyrazol-3-one,1,2-dihydro-1,5-dimethyl-4-[(1-methylethyl)amino]-2-phenyl-, monohydrochloride(9CI);Antipyrine, 4-(isopropylamino)-, monohydrochloride (8CI);Isopyrinehydrochloride;
EINECS: 242-222-2
Density: 1.14g/cm3
Melting Point: 194-196°C
Boiling Point: 348.5 °C at 760 mmHg
Flash Point: 164.6 °C
Hazard Symbols: HarmfulXn
Risk Codes: 22
PSA: 38.96000
LogP: 3.17970
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Specification

The Isopyrin hydrochloride is an organic compound with the formula C14H19N3O.HCl. The IUPAC name of this chemical is 1,5-dimethyl-2-phenyl-4-(propan-2-ylamino)pyrazol-3-one hydrochloride. With the CAS registry number 18342-39-7, it is also named as 1,2-Dihydro-4-((isopropyl)amino)-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one hydrochloride. Besides, It is harmful if swallowed, which should be stored at temperature of 2-8°C.

Physical properties about Isopyrin hydrochloride are: (1)ACD/LogP: 0.90; (2)ACD/LogD (pH 5.5): 0.89; (3)ACD/LogD (pH 7.4): 0.9; (4)ACD/BCF (pH 5.5): 2.8; (5)ACD/BCF (pH 7.4): 2.85; (6)ACD/KOC (pH 5.5): 72.36; (7)ACD/KOC (pH 7.4): 73.68; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 26.79 Å2; (12)Flash Point: 164.6 °C; (13)Enthalpy of Vaporization: 59.29 kJ/mol; (14)Boiling Point: 348.5 °C at 760 mmHg; (15)Vapour Pressure: 5E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C2\C(=C(/N(N2c1ccccc1)C)C)NC(C)C
(2)InChI: InChI=1/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
(3)InChIKey: WJPVTNJDDFIBKU-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C14H19N3O.ClH/c1-10(2)15-13-11(3)16(4)17(14(13)18)12-8-6-5-7-9-12;/h5-10,15H,1-4H3;1H
(5)Std. InChIKey: WJPVTNJDDFIBKU-UHFFFAOYSA-N