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116247-92-8

Basic Information
CAS No.: 116247-92-8
Name: 1-PYRIMIDIN-2-YL-PIPERIDIN-4-ONE
Article Data: 9
Molecular Structure:
Molecular Structure of 116247-92-8 (1-PYRIMIDIN-2-YL-PIPERIDIN-4-ONE)
Formula: C9H11N3O
Molecular Weight: 177.206
Synonyms: 1-(2-Pyrimidinyl)-4-piperidinone;
Density: 1.225 g/cm3
Melting Point: 73-75 °C
Boiling Point: 366.8 °C at 760 mmHg
Flash Point: 175.6 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 46.09000
LogP: 0.71090
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  • 1-PYRIMIDIN-2-YL-PIPERIDIN-4-ONE  CAS NO.116247-92-8

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Specification

The 4-Piperidinone, 1-(2-pyrimidinyl)-, with the CAS registry number of 116247-92-8, is also known as 1-(2-Pyrimidinyl)-4-piperidinone. It belongs to the product category of API Intermediates. This chemical's molecular formula is C9H11N3O and molecular weight is 177.2. What's more, its IUPAC name is 1-Pyrimidin-2-ylpiperidin-4-one.

Physical properties about 4-Piperidinone, 1-(2-pyrimidinyl)- are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.34; (4)ACD/LogD (pH 7.4): 0.4; (5)ACD/BCF (pH 5.5): 1.04; (6)ACD/BCF (pH 7.4): 1.18; (7)ACD/KOC (pH 5.5): 34.41; (8)ACD/KOC (pH 7.4): 39.17; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.09 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 47.38 cm3; (15)Molar Volume: 144.6 cm3; (16)Surface Tension: 56.7 dyne/cm; (17)Density: 1.225 g/cm3; (18)Flash Point: 175.6 °C; (19)Enthalpy of Vaporization: 61.33 kJ/mol; (20)Boiling Point: 366.8 °C at 760 mmHg; (21)Vapour Pressure: 1.43E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2CCN(c1ncccn1)CC2
(2) InChI: InChI=1/C9H11N3O/c13-8-2-6-12(7-3-8)9-10-4-1-5-11-9/h1,4-5H,2-3,6-7H2
(3) InChIKey: VFPQNNBST-UHFFFAOYAA