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| CAS No.: | 863504-84-1 |
|---|---|
| Name: | tert-butyl 3-aminopyrazole-l- carboxylate |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C8H13 N3 O2 |
| Molecular Weight: | 183.21 |
| Synonyms: | 1,1-Dimethylethyl3-amino-1H-pyrazole-1-carboxylate;3-Aminopyrazole-1-carboxylic acid tert-butylester;tert-Butyl 3-amino-1H-pyrazole-1-carboxylate;tert-Butyl3-aminopyrazole-1-carboxylate; |
| Density: | 1.20 |
| Boiling Point: | 307 ºC |
| Flash Point: | 139 ºC |
| PSA: | 70.14000 |
| LogP: | 1.82970 |
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- Total:19 Page 1 of 1 1
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Specification
The tert-Butyl 3-aminopyrazole-1-carboxylate, with the cas registry number 863504-84-1, has the systematic name of 1H-pyrazole-1-carboxylic acid, 3-amino-, 1,1-dimethylethyl ester.
The characteristics of this chemical are as follows: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.38; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1.15; (7)ACD/KOC (pH 5.5): 38.41; (8)ACD/KOC (pH 7.4): 38.48; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.14; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 48 cm3; (15)Molar Volume: 151.6 cm3; (16)Polarizability: 19.03 ×10-24 cm3; (17)Surface Tension: 42.2 dyne/cm ; (18)Density: 1.2 g/cm3; (19)Flash Point: 139.3 °C; (20)Enthalpy of Vaporization: 54.73 kJ/mol; (21)Boiling Point: 306.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000758 mmHg at 25°C.
Additionally, the following data information could be converted into the molecular structure:
SMILES:CC(C)(C)OC(=O)n1ccc(n1)N
InChI:InChI=1/C8H13N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10-11/h4-5H,1-3H3,(H2,9,10)
InChIKey:SLWKHFGJHAEQPD-UHFFFAOYAI