1,3-Dimethylpiperidin-4-one

The 1,3-Dimethylpiperidin-4-one, with the CAS registry number 4629-80-5, is also known as 1,3-Dimethyl-4-piperidinone. It belongs to the product categories of Miscellaneous; Pyrans, Piperidines & Piperazines; Pyrans, Piperidines & Piperazines. Its EINECS registry number is 225-046-0. This chemical's molecular formula is C₇H₁₃NO and molecular weight is 127.18. What's more, its IUPAC name is called 1,3-Dimethylpiperidin-4-one.

Physical properties about 1,3-Dimethylpiperidin-4-one are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.99; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 7.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 36.172 cm³; (15)Molar Volume: 133.998 cm³; (16)Surface Tension: 28.72 dyne/cm; (17)Density: 0.949 g/cm³; (18)Flash Point: 64.494 °C; (19)Enthalpy of Vaporization: 42.797 kJ/mol; (20)Boiling Point: 191.773 °C at 760 mmHg; (21)Vapour Pressure: 0.51 mmHg at 25 °C.

Preparation of 1,3-Dimethylpiperidin-4-one: this chemical can be prepared by b-[(2-Methoxycarbonyl-ethyl)-methyl-amino]-isobutyric acid methyl ester. This reaction needs reagent Na and solvent xylene at temperature of 60 °C. The reaction time is 1.5 hours. The yield is 50 %.

Uses of 1,3-Dimethylpiperidin-4-one: (1) it is used as prodine anadol intermediates; (2) it is used to produce other chemicals. For example, it can react with Pyrrolidine to get 1,3-Dimethyl-4-pyrrolidin-1-yl-1,2,3,6-tetrahydro-pyridine. The reaction occurs with reagent benzene and other condition of heating. The yield is 65 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCN(C)CC1C
(2) InChI: InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
(3) InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N