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40306-70-5

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Basic Information
CAS No.: 40306-70-5
Name: 2-oxo-3-carbamoyl-4-methyl-5-sulfomethyl-6-hydroxy-N-Ethylpyridine
Molecular Structure:
Molecular Structure of 40306-70-5 (2-oxo-3-carbamoyl-4-methyl-5-sulfomethyl-6-hydroxy-N-Ethylpyridine)
Formula: C10H14N2O6S
Molecular Weight: 290.29
Synonyms: 1-Ethyl-3-(sulfomethyl)-4-methyl-5-(aminocarbonyl)-6-hydroxy-2-pyridone;N-Ethyl-5-formamido-6-hydroxy-4-methyl-3-(sulfomethyl)-2-pyridone;
Density: 1.567 g/cm3
PSA: 148.07000
LogP: 1.15000
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Specification

The 3-Pyridinemethanesulfonicacid, 5-(aminocarbonyl)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-, with the CAS registry number 40306-70-5, is also known as 3-Pyridinemethanesulfonic acid, 5-(aminocarbonyl)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo-. This chemical's molecular formula is C10H14N2O6S and molecular weight is 290.29. What's more, its systematic name is (5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridin-3-yl)methanesulfonic acid. 

Physical properties of 3-Pyridinemethanesulfonicacid, 5-(aminocarbonyl)-1-ethyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxo- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 146.38 Å2; (10)Index of Refraction: 1.617; (11)Molar Refractivity: 64.83 cm3; (12)Molar Volume: 185.1 cm3; (13)Polarizability: 25.7×10-24 cm3; (14)Surface Tension: 73.1 dyne/cm; (15)Density: 1.567 g/cm3.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C1C(/CS(O)(=O)=O)=C(/C)\C(=C(\O)N1CC)C(N)=O
(2)InChI: InChI=1/C10H14N2O6S/c1-3-12-9(14)6(4-19(16,17)18)5(2)7(8(11)13)10(12)15/h15H,3-4H2,1-2H3,(H2,11,13)(H,16,17,18)
(3)InChIKey: ANYPQKPSMPQPGZ-UHFFFAOYAN