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CAS No.: | 112779-14-3 |
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Name: | ETHYL 5-AMINO-1-TERT-BUTYLPYRAZOLE-4-CARBOXYLATE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C10H17N3O2 |
Molecular Weight: | 211.264 |
Synonyms: | 5-Amino-1-tert-butyl-1H-pyrazole-4-carboxylic acid ethyl ester;Ethyl 5-amino-1-tert-butyl-1H-pyrazole-4-carboxylate; |
Density: | 1.154 g/cm3 |
Boiling Point: | 324.484 °C at 760 mmHg |
Flash Point: | 150.043 °C |
PSA: | 70.14000 |
LogP: | 1.97820 |
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This chemical is called 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(1,1-dimethylethyl)-, ethyl ester, and its CAS registry number is 112779-14-3. With the molecular formula of C10H17N3O2, its molecular weight is 211.26.
Other characteristics of the 1H-Pyrazole-4-carboxylic acid, 5-amino-1-(1,1-dimethylethyl)-, ethyl ester can be summarised as followings: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 13; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 212; (8)ACD/KOC (pH 7.4): 213; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 70.14 Å2; (13)Index of Refraction: 1.536; (14)Molar Refractivity: 57.038 cm3; (15)Molar Volume: 183.035 cm3; (16)Polarizability: 22.612×10-24cm3; (17)Surface Tension: 38.639 dyne/cm; (18)Density: 1.154 g/cm3; (19)Flash Point: 150.043 °C; (20)Enthalpy of Vaporization: 56.651 kJ/mol; (21)Boiling Point: 324.484 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)c1cnn(c1N)C(C)(C)C
2.InChI: InChI=1/C10H17N3O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5,11H2,1-4H3
3.InChIKey: DJFSJKPXNYYPFK-UHFFFAOYAM