L-Leucine,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride(9CI) supplier

Name
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-L-leucine dihydrochloride
EINECS
CAS No. 57533-05-8
Density
Solubility
Melting Point
Formula C₁₇H₂₅Cl₂N₃O₃
Boiling Point 469.6 °C at 760 mmHg
Molecular Weight 390.30
Flash Point 237.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms L-Leucine-4-antipyrineamidedihydrochloride;WK 30 dihydrochloride;
PSA 76.26000
LogP 4.07260

L-Leucine,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride(9CI) Specification

The L-Leucine,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride(9CI), with the CAS registry number 57533-05-8, is also known as WK 30 dihydrochloride. This chemical's molecular formula is C₁₇H₂₅Cl₂N₃O₃ and molecular weight is 390.30. What's more, its IUPAC name is (2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-4-methylpentanoic acid dihydrochloride. Its classification code is Drug/Therapeutic Agent.

Physical properties of L-Leucine,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride(9CI) are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): -0.94; (5)ACD/BCF (pH 5.5): 1.45; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.04; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 53.09 Å²; (13)Flash Point: 237.8 °C; (14)Enthalpy of Vaporization: 77.12 kJ/mol; (15)Boiling Point: 469.6 °C at 760 mmHg; (16)Vapour Pressure: 1.28E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Cl.O=C(O)[C@@H](NC=2C(=O)N(c1ccccc1)N(C=2C)C)CC(C)C
(2)Std. InChI: InChI=1S/C17H23N3O3.2ClH/c1-11(2)10-14(17(22)23)18-15-12(3)19(4)20(16(15)21)13-8-6-5-7-9-13;;/h5-9,11,14,18H,10H2,1-4H3,(H,22,23);2*1H/t14-;;/m0../s1
(3)Std. InChIKey: FMEUDANPRXYWAF-UTLKBRERSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	3010mg/kg (3010mg/kg)		Polish Medical Sciences and History Bulletin. Vol. 17(4), Pg. 323, 1974.

Product Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-L-leucine dihydrochloride

L-Leucine,N-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-, dihydrochloride(9CI) Specification

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