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1-Piperazinecarboxylicacid, 4-butyl-, 1,1-dimethylethyl ester (412293-87-9)

Identification
Name:1-Piperazinecarboxylicacid, 4-butyl-, 1,1-dimethylethyl ester
Synonyms:4-Butylpiperazine-1-carboxylic acid tert-butyl ester
CAS:412293-87-9
Molecular Formula: C13H26N2O2
Molecular Weight: 242.36
InChI: InChI=1/C13H26N2O2/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4/h5-11H2,1-4H3
Molecular Structure: (C13H26N2O2) 4-Butylpiperazine-1-carboxylic acid tert-butyl ester
Properties
Density:0.984 g/cm3
Refractive index:1.472
Specification:

The cas register number of 1-Boc-4-butylpiperazine is 412293-87-9. It also can be called as 1-piperazinecarboxylic acid, 4-butyl-, 1,1-dimethylethyl ester and the Systematic name about this chemical is tert-butyl 4-butylpiperazine-1-carboxylate.

Physical properties about 1-Boc-4-butylpiperazine are: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 44; (7)ACD/KOC (pH 5.5): 47; (8)ACD/KOC (pH 7.4): 502; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 32.78Å2; (13)Index of Refraction: 1.472; (14)Molar Refractivity: 68.987 cm3; (15)Molar Volume: 246.346 cm3; (16)Surface Tension: 34.177 dyne/cm; (17)Density: 0.984 g/cm3; (18)Flash Point: 140.258 °C; (19)Enthalpy of Vaporization: 54.897 kJ/mol; (20)Boiling Point: 308.304 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC(C)(C)C)N1CCN(CCCC)CC1
2.InChI: InChI=1/C13H26N2O2/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4/h5-11H2,1-4H3 
3.InChIKey: NCCMVMZWKJDRAE-UHFFFAOYAD
4.Std. InChI: InChI=1S/C13H26N2O2/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4/h5-11H2,1-4H3

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