1-Pyridin-4-ylmethylpiperidin-4-one supplier

Name
1-Pyridin-4-ylmethylpiperidin-4-one
EINECS
CAS No. 126832-82-4
Article Data5
CAS DataBase
Density 1.149 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₄N₂O
Boiling Point 337.466 °C at 760 mmHg
Molecular Weight 190.245
Flash Point 157.894 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 1-(4-Pyridylmethyl)-4-piperidone;
PSA 33.20000
LogP 1.18440

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

Product Name

1-Pyridin-4-ylmethylpiperidin-4-one

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

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