CAS No.4331-28-6,1H-PYRAZOL-4-AMINE HYDROCHLORIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4331-28-6
Name:	1H-PYRAZOL-4-AMINE HYDROCHLORIDE

Formula:	C₃H₆ClN₃
Molecular Weight:	119.554
Synonyms:	1H-Pyrazol-4-amine,monohydrochloride (9CI);Pyrazole, 4-amino-, hydrochloride (7CI,8CI);
EINECS:	1533716-785-6
Boiling Point:	334.5 °C at 760 mmHg
Flash Point:	182.6 °C
PSA:	54.70000
LogP:	1.37510

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Specification

The 1H-Pyrazol-4-amine,hydrochloride (1:1), with the CAS registry number 4331-28-6, is also known as 4-Aminopyrazole hydrochloride. This chemical's molecular formula is C₃H₆ClN₃ and molecular weight is 119.55. What's more, both its IUPAC name and systematic name are the same which is called 1H-Pyrazol-4-amine hydrochloride.

Physical properties about 1H-Pyrazol-4-amine,hydrochloride (1:1) are: (1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.15; (4)ACD/LogD (pH 7.4): -1.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.27; (8)ACD/KOC (pH 7.4): 6.03; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.06 Å²; (13)Flash Point: 182.6 °C; (14)Enthalpy of Vaporization: 57.75 kJ/mol; (15)Boiling Point: 334.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000127 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cl.n1cc(N)cn1
(2) InChI: InChI=1/C3H5N3.ClH/c4-3-1-5-6-2-3;/h1-2H,4H2,(H,5,6);1H
(3) InChIKey: KZDSLIPVDTVHLL-UHFFFAOYAK

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	300mg/kg (300mg/kg)		National Technical Information Service. Vol. AD277-689,