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278803-18-2

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Basic Information
CAS No.: 278803-18-2
Name: 6-PIPERAZIN-1-YL-NICOTINIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 278803-18-2 (6-PIPERAZIN-1-YL-NICOTINIC ACID)
Formula: C10H13N3O2
Molecular Weight: 207.232
Synonyms: 6-(1-Piperazinyl)nicotinic acid;3-pyridinecarboxylic acid, 6-(1-piperazinyl)-;6-(Piperazin-1-yl)nicotinic acid;
Density: 1.267 g/cm3
Boiling Point: 457.3 °C at 760 mmHg
Flash Point: 230.4 °C
Hazard Symbols: IrritantXi
Risk Codes: 22
PSA: 65.46000
LogP: 0.58320
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Specification

The 3-Pyridinecarboxylicacid, 6-(1-piperazinyl)-, with the CAS registry number 278803-18-2, has the systematic name and IUPAC name of 6-piperazin-1-ylpyridine-3-carboxylic acid. It belongs to the product category of Pharmacetical. And the molecular formula of the chemical is C10H13N3O2.

The characteristics of 3-Pyridinecarboxylicacid, 6-(1-piperazinyl)- are as followings: (1)ACD/LogP: -0.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.64; (4)ACD/LogD (pH 7.4): -2.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.67 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 54.82 cm3; (15)Molar Volume: 163.4 cm3; (16)Polarizability: 21.73×10-24cm3; (17)Surface Tension: 54.8 dyne/cm; (18)Density: 1.267 g/cm3; (19)Flash Point: 230.4 °C; (20)Enthalpy of Vaporization: 75.6 kJ/mol; (21)Boiling Point: 457.3 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-09 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cnc(cc1)N2CCNCC2
(2)InChI: InChI=1/C10H13N3O2/c14-10(15)8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2,(H,14,15)
(3)InChIKey: UMYHUVUKIGFYAI-UHFFFAOYAG