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CAS No.: | 27074-03-9 |
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Name: | 1,4-Dimethyl-3-cyano-6-hydroxypyrid-2-one |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H8N2O2 |
Molecular Weight: | 164.164 |
Synonyms: | Nicotinonitrile,1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo- (8CI);1,4-Dimethyl-3-cyano-6-hydroxy-2-pyridone;1,4-Dimethyl-3-cyano-6-hydroxypyridone;1,4-Dimethyl-6-hydroxy-3-cyano-2-pyridone;2-Hydroxy-1,4-dimethyl-5-cyano-6-pyridinone;3-Cyano-1,4-dimethyl-6-hydroxy-2-pyridone;3-Cyano-6-hydroxy-1,4-dimethyl-2-pyridone; |
EINECS: | 248-209-8 |
Density: | 1.32 g/cm3 |
Melting Point: | 275-277 °C |
Boiling Point: | 304.5 °C at 760 mmHg |
Flash Point: | 137.9 °C |
PSA: | 66.02000 |
LogP: | 0.27098 |
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The 1,4-Dimethyl-3-cyano-6-hydroxypyrid-2-one, with the cas registry number 27074-03-9, is also known as 1,2-Dihydro-1,4-dimethyl-6-hydroxy-2-oxonicotinonitrile and Nicotinonitrile, 1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-. Its EINECS number is 248-209-8. This chemical's molecular formula is C8H8N2O2 and formula weight is 164.16. What's more, both its IUPAC name and systematic name are the same which is called 2-Hydroxy-1,4-dimethyl-6-oxopyridine-3-carbonitrile.
Physical properties about this chemical are: (1)ACD/LogP: 1.67; (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): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 64.33 Å2; (11)Index of Refraction: 1.588; (12)Molar Refractivity: 41.649 cm3; (13)Molar Volume: 123.724 cm3; (14)Surface Tension: 58.876 dyne/cm; (15)Density: 1.327 g/cm3; (16)Flash Point: 137.947 °C; (17)Enthalpy of Vaporization: 63.191 kJ/mol; (18)Boiling Point: 304.484 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=O)N(C(=C1C#N)O)C
(2)InChI: InChI=1S/C8H8N2O2/c1-5-3-7(11)10(2)8(12)6(5)4-9/h3,12H,1-2H3
(3)InChIKey: PJKGLFXXEKCAIE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD | oral | > 500mg/kg (500mg/kg) | National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 23, 1953. |