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114746-66-6

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Basic Information
CAS No.: 114746-66-6
Name: 3-(Piperazin-1-ylmethyl)-1H-indole
Article Data: 4
Molecular Structure:
Molecular Structure of 114746-66-6 (3-(Piperazin-1-ylmethyl)-1H-indole)
Formula: C13H17N3
Molecular Weight: 215.298
Synonyms: 3-[(Piperazin-1-yl)methyl]-1H-indole;1H-Indole, 3-(1-piperazinylmethyl)-;3-(1-Piperazinylmethyl)-1H-indole;
Density: 1.168 g/cm3
Boiling Point: 395.8 °C at 760 mmHg
Flash Point: 193.2 °C
PSA: 31.06000
LogP: 1.83980
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Specification

The 3-(Piperazin-1-ylmethyl)-1H-indole, with the CAS registry number 114746-66-6, has the systematic name of 1H-Indole, 3-(1-piperazinylmethyl)-. And it is also called 3-(1-Piperazinylmethyl)-1H-indole. The molecular formula of the chemical is C13H17N3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.28; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 31.06 Å2; (7)Index of Refraction: 1.644; (8)Molar Refractivity: 66.8 cm3; (9)Molar Volume: 184.2 cm3; (10)Polarizability: 26.48×10-24cm3; (11)Surface Tension: 52.1 dyne/cm; (12)Density: 1.168 g/cm3; (13)Flash Point: 193.2 °C; (14)Enthalpy of Vaporization: 64.6 kJ/mol; (15)Boiling Point: 395.8 °C at 760 mmHg; (16)Vapour Pressure: 1.79E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1nc3ccccc3c1CN2CCNCC2
(2)InChI: InChI=1/C13H17N3/c1-2-4-13-12(3-1)11(9-15-13)10-16-7-5-14-6-8-16/h1-4,9,14-15H,5-8,10H2
(3)InChIKey: ZTNAIHGOFCMOPJ-UHFFFAOYAO