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1H-Pyrazol-3-amine,4-phenyl-

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Name

1H-Pyrazol-3-amine,4-phenyl-

EINECS N/A
CAS No. 5591-70-8 Density 1.238 g/cm3
PSA 54.70000 LogP 2.24010
Solubility N/A Melting Point 170-173℃
Formula C9H9N3 Boiling Point 394.4 °C at 760 mmHg
Molecular Weight 159.191 Flash Point 220.9 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 22-36/37/38
Molecular Structure Molecular Structure of 5591-70-8 (4-PHENYL-1H-PYRAZOL-3-YLAMINE) Hazard Symbols CorrosiveC
Synonyms

Pyrazole, 5-amino-4-phenyl-;3-Amino-4-phenyl pyrazole;Pyrazole, 3-amino-4-phenyl-;4-Phenyl-1H-pyrazol-5-ylamine;4-Phenyl-1H-pyrazol-3-amine;4-Phenylpyrazol-3-amine;

Article Data 10

1H-Pyrazol-3-amine,4-phenyl- Specification

The 1H-Pyrazol-3-amine,4-phenyl-, with the CAS registry number 5591-70-8, is also known as Pyrazole, 5-amino-4-phenyl-. This chemical's molecular formula is C9H9N3 and molecular weight is 159.19. What's more, its IUPAC name is 4-phenyl-1H-pyrazol-5-amine. Its classification code is Drug / Therapeutic Agent. When you are using this chemical, please be cautious about it. It may destroy living tissue on contact.

Physical properties of 1H-Pyrazol-3-amine,4-phenyl- are: (1)ACD/LogP: 0.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 2.19; (6)ACD/BCF (pH 7.4): 2.31; (7)ACD/KOC (pH 5.5): 60.02; (8)ACD/KOC (pH 7.4): 63.27; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 21.06 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 47.6 cm3; (15)Molar Volume: 128.5 cm3; (16)Polarizability: 18.87×10-24cm3; (17)Surface Tension: 61.6 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 220.9 °C; (20)Enthalpy of Vaporization: 64.44 kJ/mol; (21)Boiling Point: 394.4 °C at 760 mmHg; (22)Vapour Pressure: 1.99E-06 mmHg at 25°C .

You can still convert the following datas into molecular structure:
(1)SMILES: n2cc(c1ccccc1)c(N)n2
(2)Std. InChI: InChI=1S/C9H9N3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
(3)Std. InChIKey: QEHKQNYBBLCFIJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   National Technical Information Service. Vol. AD277-689,
mouse LDLo oral 400mg/kg (400mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS
Journal of Medicinal Chemistry. Vol. 7, Pg. 259, 1964.

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