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CAS No.: | 22476-74-0 |
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Name: | 3,3-DIMETHYLPIPERAZIN-2-ONE |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C6H12N2O |
Molecular Weight: | 128.174 |
Synonyms: | 3,3-Dimethyl-2-piperazinone; |
Density: | 0.96 g/cm3; |
Melting Point: | 134 °C |
Boiling Point: | 275 °C at 760 mmHg |
Flash Point: | 132.5 °C |
PSA: | 41.13000 |
LogP: | 0.14200 |
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The 2-Piperazinone,3,3-dimethyl-, with the CAS registry number of 22476-74-0, is also known as 3,3-Dimethyl-2-piperazinone. It belongs to the product category of pharmacetical. This chemical's molecular formula is C6H12N2O and molecular weight is 128.17. What's more, its IUPAC name is 3,3-Dimethylpiperazin-2-one. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties about the 2-Piperazinone,3,3-dimethyl- are: (1)ACD/LogP: -1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 5.22; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 23.55 Å2; (11)Index of Refraction: 1.431; (12)Molar Refractivity: 34.59 cm3; (13)Molar Volume: 133.4 cm3; (14)Surface Tension: 25 dyne/cm; (15)Density: 0.96 g/cm3; (16)Flash Point: 132.5 °C; (17)Enthalpy of Vaporization: 51.34 kJ/mol; (18)Boiling Point: 275 °C at 760 mmHg; (19)Vapour Pressure: 0.00523 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1NCCNC1(C)C
(2) InChI: InChI=1/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)
(3) InChIKey: ZBFIRYWCOIYJDA-UHFFFAOYAN
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | > 500mg/kg (500mg/kg) | Chimica Therapeutica. Vol. 4, Pg. 167, 1969. |