1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)- supplier

Name
3-AMINO-5-TERT-BUTYLPYRAZOLE
EINECS 450-360-1
CAS No. 82560-12-1
Article Data34
CAS DataBase
Density 1.071 g/cm³
Solubility
Melting Point 60 °C
Formula C₇H₁₃N₃
Boiling Point 302.1 °C at 760 mmHg
Molecular Weight 139.2
Flash Point 161.9 °C
Transport Information
Appearance
Safety 24/25
Risk Codes 22
Molecular Structure
Hazard Symbols Xi
Synonyms 5-amino-3-t-butyl pyrazole;3-Amino-5-tert-butyl-1H-pyrazole;3-Amino-5-tert-butylpyrazole;3-tert-Butyl-1H-pyrazol-3-amine;3-tert-Butyl-2H-pyrazol-5-amine;3-tert-Butyl-5-aminopyrazole;5-Amino-3-tert-butyl-1H-pyrazole;5-Amino-3-tert-butylpyrazole;5-tert-Butyl-1H-pyrazol-3-amine;5-tert-Butyl-1H-pyrazol-3-ylamine;5-tert-Butylpyrazole-3-amine;
PSA 54.70000
LogP 1.87060

1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)- Specification

The 1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)-, with the CAS registry number 82560-12-1, has the systematic name and IUPAC name of 5-tert-butyl-1H-pyrazol-3-amine. It belongs to the following product categories: Amines; Pyrazoles & Triazoles; Pyrazoles & Triazoles. And the molecular formula of the chemical is C₇H₁₃N₃. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)- are as followings: (1)ACD/LogP: 0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1.58; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 44.71; (8)ACD/KOC (pH 7.4): 58.73; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 21.06 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 41.4 cm³; (15)Molar Volume: 129.9 cm³; (16)Polarizability: 16.41×10^-24cm³; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.071 g/cm³; (19)Flash Point: 161.9 °C; (20)Enthalpy of Vaporization: 54.23 kJ/mol; (21)Boiling Point: 302.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00101 mmHg at 25°C.

Uses of 1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)-: It can react with 4-benzenesulfonyl-1,1,1-trifluoro-but-3-ene-2,2-diol to produce 2-tert-butyl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine. This reaction will need the menstruum acetic acid. The reaction temperature is 20°C, and the yield is about 92%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: n1c(N)cc(n1)C(C)(C)C
(2)InChI: InChI=1/C7H13N3/c1-7(2,3)5-4-6(8)10-9-5/h4H,1-3H3,(H3,8,9,10)
(3)InChIKey: ZHBXGHWSVIBUCQ-UHFFFAOYAC

Product Name

3-AMINO-5-TERT-BUTYLPYRAZOLE

1H-Pyrazol-3-amine,5-(1,1-dimethylethyl)- Specification

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