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1-Pyridin-4-ylmethylpiperidin-4-one

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Name

1-Pyridin-4-ylmethylpiperidin-4-one

EINECS N/A
CAS No. 126832-82-4 Density 1.149 g/cm3
PSA 33.20000 LogP 1.18440
Solubility N/A Melting Point N/A
Formula C11H14N2O Boiling Point 337.466 °C at 760 mmHg
Molecular Weight 190.245 Flash Point 157.894 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 126832-82-4 (1-Pyridin-4-ylmethylpiperidin-4-one) Hazard Symbols Xn
Synonyms

1-(4-Pyridylmethyl)-4-piperidone;

Article Data 5

1-Pyridin-4-ylmethylpiperidin-4-one Specification

The 1-Pyridin-4-ylmethylpiperidin-4-one, with CAS registry number 126832-82-4, has the systematic name of 1-(pyridin-4-ylmethyl)piperidin-4-one. Besides this, it is also called 4-Piperidinone, 1-(4-pyridinylmethyl)-. And the chemical formula of this chemical is C11H14N2O.

Physical properties of 1-Pyridin-4-ylmethylpiperidin-4-one: (1)ACD/LogP: 1.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3; (8)ACD/KOC (pH 7.4): 15; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 33.2 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.013 cm3; (15)Molar Volume: 165.54 cm3; (16)Polarizability: 21.413×10-24cm3; (17)Surface Tension: 50.635 dyne/cm; (18)Enthalpy of Vaporization: 58.072 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2CCN(Cc1ccncc1)CC2
(2)InChI: InChI=1/C11H14N2O/c14-11-3-7-13(8-4-11)9-10-1-5-12-6-2-10/h1-2,5-6H,3-4,7-9H2
(3)InChIKey: HGXOGFPPULJEEV-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H14N2O/c14-11-3-7-13(8-4-11)9-10-1-5-12-6-2-10/h1-2,5-6H,3-4,7-9H2
(5)Std. InChIKey: HGXOGFPPULJEEV-UHFFFAOYSA-N

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