2(1H)-Pyridinone,3-acetyl-4-hydroxy-6-methyl-(CAS No. 5501-39-3)

Details:

【Name】
2(1H)-Pyridinone,3-acetyl-4-hydroxy-6-methyl-
【CAS Registry number】
5501-39-3
【Synonyms】
2(1H)-Pyridone,3-acetyl-4-hydroxy-6-methyl- (7CI,8CI)
2,4-Dihydroxy-3-acetyl-6-methylpyridine
3-Acetyl-4-hydroxy-6-methyl-2(1H)-pyridinone
3-Acetyl-4-hydroxy-6-methyl-2-pyridone
NSC 112956
【EINECS(EC#)】
226-837-3
【Molecular Formula】
C8H9 N O3 (Products with the same molecular formula)
【Molecular Weight】
167.16196
【Inchi】
InChI=1/C8H9NO3/c1-4-3-6(11)7(5(2)10)8(12)9-4/h3H,1-2H3,(H2,9,11,12)
【Canonical SMILES】
CC1=CC(=O)C(=C(N1)O)C(=O)C
【Isomers smiles】
CC1=CC(=O)C(=C(N1)O)C(=O)C
【MOL File】
5501-39-3.mol
Chemical and Physical Properties
【Density】
1.308g/cm3
【Boiling Point】
324.4°Cat760mmHg
【Refractive Index】
1.558
【Flash Point】
150°C
【Computed Properties】
Molecular Weight:167.16196 [g/mol]
Molecular Formula:C8H9NO3
XLogP3-AA:0.8
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:1
Tautomer Count:42
Exact Mass:167.058243
MonoIsotopic Mass:167.058243
Topological Polar Surface Area:66.4
Heavy Atom Count:12
Formal Charge:0
Complexity:312
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:5