Basic information
- Name:
1-Piperazinecarboxylic acid, 4-cyano-, 1,1-dimethylethyl ester
- Superlist Name:
- tert-Butyl 4-cyanopiperazine-1-carboxylate
- CAS No.:
113534-02-4
- Molecular Structure:
- Formula:
- C10H17N3O2
- Molecular Weight:
- 211.26
- Synonyms:
- 2-Methyl-2-propanyl 4-cyano-1-piperazinecarboxylate;4-Cyanopiperazine-1-carboxylic acid tert-butyl ester;tert-Butyl 4-cyanopiperazinecarboxylate;
- Density:
- 1.136 g/cm3
- Boiling Point:
- 353.989 °C at 760 mmHg
- Flash Point:
- 167.887 °C
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Specification
The 1-Piperazinecarboxylic acid, 4-cyano-, 1,1-dimethylethyl ester, with the CAS registry number 113534-02-4, is also known as 4-Cyanopiperazine-1-carboxylic acid tert-butyl ester. This chemical's molecular formula is C10H17N3O2 and molecular weight is 211.26. What's more, its systematic name is 2-Methyl-2-propanyl 4-cyano-1-piperazinecarboxylate.
Physical properties of 1-Piperazinecarboxylic acid, 4-cyano-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 0.833; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.53; (6)ACD/BCF (pH 7.4): 2.53; (7)ACD/KOC (pH 5.5): 67.63; (8)ACD/KOC (pH 7.4): 67.63; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 56.57 Å2; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 55.872 cm3; (15)Molar Volume: 186.028 cm3; (16)Polarizability: 22.149×10-24cm3; (17)Surface Tension: 46.12 dyne/cm; (18)Density: 1.136 g/cm3; (19)Flash Point: 167.887 °C; (20)Enthalpy of Vaporization: 59.898 kJ/mol; (21)Boiling Point: 353.989 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: N#CN1CCN(CC1)C(=O)OC(C)(C)C
(2)Std. InChI: InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h4-7H2,1-3H3
(3)Std. InChIKey: GDPSCFYDXPEIEE-UHFFFAOYSA-N