Isoquinoline,1-(1-piperazinyl)- supplier

Name
1-PIPERAZIN-1-YL-ISOQUINOLINE
EINECS
CAS No. 126653-00-7
Article Data11
CAS DataBase
Density 1.152 g/cm³
Solubility
Melting Point
Formula C₁₃H₁₅N₃
Boiling Point 417.715 °C at 760 mmHg
Molecular Weight 213.282
Flash Point 206.427 °C
Transport Information
Appearance Pale yellow solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-(1-Isoquinolinyl)piperazine;1-(Piperazin-1-yl)isoquinoline;1-(piperazin-1-yl)isoquinoline;1-PIPERAZIN-1-YL-ISOQUINOLINE;isoquinoline, 1-(1-piperazinyl)-;
PSA 28.16000
LogP 2.03820

Isoquinoline,1-(1-piperazinyl)- Specification

The Isoquinoline,1-(1-piperazinyl)-, with the CAS registry number 126653-00-7, has the systematic name of 1-(piperazin-1-yl)isoquinoline. It belongs to the following product categories: Pharmacetical; Quinoline & Isoquinoline. And the molecular formula of the chemical is C₁₃H₁₅N₃.

The characteristics of Isoquinoline,1-(1-piperazinyl)- are as followings: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 6; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 28.16 Å²; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 65.739 cm³; (14)Molar Volume: 185.074 cm³; (15)Polarizability: 26.061×10^-24cm³; (16)Surface Tension: 48.907 dyne/cm; (17)Density: 1.152 g/cm³; (18)Flash Point: 206.427 °C; (19)Enthalpy of Vaporization: 67.115 kJ/mol; (20)Boiling Point: 417.715 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1nc(c2ccccc2c1)N3CCNCC3
(2)InChI: InChI=1/C13H15N3/c1-2-4-12-11(3-1)5-6-15-13(12)16-9-7-14-8-10-16/h1-6,14H,7-10H2
(3)InChIKey: IDFYLSABDUMICK-UHFFFAOYAQ

Product Name

1-PIPERAZIN-1-YL-ISOQUINOLINE

Isoquinoline,1-(1-piperazinyl)- Specification

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