Name: 1,4-Dimethyl-3-cyano-6-hydroxypyrid-2-one
SKU: 27074-03-9

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Basic Information

Molecular Structure:
CAS No.:	27074-03-9
Name:	1,4-Dimethyl-3-cyano-6-hydroxypyrid-2-one
Article Data:	6

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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Specification

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.