Name: 4-(2-BROMOPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
SKU: 655225-02-8

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Basic Information

Molecular Structure:
CAS No.:	655225-02-8
Name:	4-(2-BROMOPROPYL)-1-PIPERAZINECARBOXYLIC ACID, 1,1-DIMETHYLETHYL ESTER
Article Data:	10

Formula:	C₁₂H₂₃BrN₂O₂
Molecular Weight:	307.231
Synonyms:	4-(3-Bromopropyl)piperazine-1-carboxylicacid tert-butyl ester;4-(2-Bromopropyl)-1-piperazinecarboxylic acid, 1,1-dimethylethyl ester;
Density:	1.264 g/cm³
Melting Point:	118-121℃
Boiling Point:	351.474 °C at 760 mmHg
Flash Point:	166.366 °C
PSA:	32.78000
LogP:	2.19830

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Specification

The tert-Butyl 4-(3-bromopropyl)piperazine-1-carboxylate, with the CAS registry number 655225-02-8, is also known as 2-Methyl-2-propanyl 4-(3-bromopropyl)-1-piperazinecarboxylate. This chemical's molecular formula is C₁₂H₂₃BrN₂O₂ and molecular weight is 307.2272. What's more, its systematic name is tert-Butyl 4-(3-bromopropyl)piperazine-1-carboxylate.

Physical properties about tert-Butyl 4-(3-bromopropyl)piperazine-1-carboxylate are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.633; (4)ACD/LogD (pH 7.4): 2.561; (5)ACD/BCF (pH 5.5): 6.004; (6)ACD/BCF (pH 7.4): 50.767; (7)ACD/KOC (pH 5.5): 66.518; (8)ACD/KOC (pH 7.4): 562.41; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 32.78 Å²; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 72.086 cm³; (15)Molar Volume: 243.021 cm³; (16)Polarizability: 28.577×10^-24 cm³; (17)Surface Tension: 39.286 dyne/cm; (18)Density: 1.264 g/cm³; (19)Flash Point: 166.366 °C; (20)Enthalpy of Vaporization: 59.618 kJ/mol; (21)Boiling Point: 351.474 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)N1CCN(CC1)CCCBr
(2) InChI: InChI=1/C12H23BrN2O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4-10H2,1-3H3
(3) InChIKey: SQJTVQSZFVOIQV-UHFFFAOYAM