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13450-66-3

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Basic Information
CAS No.: 13450-66-3
Name: Piperidine, 1-(2-(3-pyridyl)ethyl)-
Article Data: 1
Molecular Structure:
Molecular Structure of 13450-66-3 (Piperidine, 1-(2-(3-pyridyl)ethyl)-)
Formula: C12H18N2
Molecular Weight: 190.288
Synonyms: Piperidine,1-[2-(3-pyridyl)ethyl]- (7CI,8CI);
Density: 1.006 g/cm3
Boiling Point: 294.9 °C at 760 mmHg
Flash Point: 132.1 °C
PSA: 16.13000
LogP: 2.04790
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    3-(2-(Piperidin-1-yl)ethyl)pyridine

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Specification

The Pyridine, 3-[2-(1-piperidinyl)ethyl]-, with the CAS registry number 13450-66-3, is also known as Piperidine, 1-[2-(3-pyridyl)ethyl]- (7CI, 8CI). This chemical's molecular formula is C12H18N2 and molecular weight is 190.28. What's more, its IUPAC name is 3-(2-Piperidin-1-ylethyl)pyridine. In addition, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Pyridine, 3-[2-(1-piperidinyl)ethyl]- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -0.07; (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): 3.14; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 16.13 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 58.53 cm3; (15)Molar Volume: 189 cm3; (16)Polarizability: 23.2×10-24 cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.006 g/cm3; (19)Flash Point: 132.1 °C; (20)Enthalpy of Vaporization: 53.46 kJ/mol; (21)Boiling Point: 294.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00158 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: n1cccc(c1)CCN2CCCCC2
(2) InChI: InChI=1/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2
(3) InChIKey: CUYAYRDAKAKHLZ-UHFFFAOYAA

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 25mg/kg (25mg/kg)   Yakugaku Zasshi. Journal of Pharmacy. Vol. 84, Pg. 395, 1964.