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CAS No.: | 77168-83-3 |
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Name: | 5-Hydroxy-6-methylpyrazine-2-carboxylic acid |
Molecular Structure: | |
Formula: | C6H6N2O3 |
Molecular Weight: | 154.125 |
Synonyms: | 5-methyl-6-oxo-1H-pyrazine-3-carboxylic acid |
Density: | 1.495 g/cm3 |
Melting Point: | >300℃ |
Boiling Point: | 567.799 °C at 760 mmHg |
Flash Point: | 297.194 °C |
PSA: | 83.05000 |
LogP: | -0.22350 |
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The IUPAC name of this chemical is 5-Hydroxy-6-methyl-pyrazine-2-carboxylic acid. The CAS registry number is 77168-83-3. In addition, the formula is C6H6N2O3 and the molecular weight is 154.1234. It should be stored in a cool environement.
Physical properties about 5-Hydroxy-6-methyl-pyrazine-2-carboxylic acid 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: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 83.31 Å2; (10)Index of Refraction: 1.617; (11)Molar Refractivity: 36.072 cm3; (12)Molar Volume: 103.115 cm3; (13)Polarizability: 14.3 ×10-24cm3; (14)Surface Tension: 82.06 dyne/cm; (15)Density: 1.495 g/cm3; (16)Flash Point: 297.194 °C; (17)Enthalpy of Vaporization: 89.662 kJ/mol; (18)Boiling Point: 567.799 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(ncc(n1)C(=O)O)O
(2)InChI: InChI=1/C6H6N2O3/c1-3-5(9)7-2-4(8-3)6(10)11/h2H,1H3,(H,7,9)(H,10,11)
(3)InChIKey: KVPFULCLPBUYNC-UHFFFAOYAV