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| CAS No.: | 19838-07-4 |
|---|---|
| Name: | 2-Hydroxy-3-methylpyrazine |
| Molecular Structure: | |
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| Formula: | C5H6N2O |
| Molecular Weight: | 110.115 |
| Synonyms: | Pyrazinol,3-methyl- (6CI,7CI,8CI);2-Hydroxy-3-methylpyrazine; |
| EINECS: | 243-362-7 |
| Density: | 1.22 g/cm3 |
| Melting Point: | 152-153℃ |
| Boiling Point: | 376.2 °C at 760 mmHg |
| Flash Point: | 181.3 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 46.01000 |
| LogP: | 0.49060 |
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Specification
The 2-Hydroxy-3-methylpyrazine is an organic compound with the formula C5H6N2O. The IUPAC name of this chemical is 3-methyl-1H-pyrazin-2-one. With the CAS registry number 19838-07-4 and EINECS 243-362-7, it is also named as 2-Pyrazinol, 3-methyl-. In addition, the molecular weight is 110.11.
The other characteristics of 2-Hydroxy-3-methylpyrazine can be summarized as: (1)ACD/LogP: -0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.77; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.08; (8)ACD/KOC (pH 7.4): 9.08; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 29.8 cm3; (15)Molar Volume: 89.9 cm3; (16)Surface Tension: 42.8 dyne/cm; (17)Enthalpy of Vaporization: 64.83 kJ/mol; (18)Vapour Pressure: 3.41E-06 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 110.048013; (21)MonoIsotopic Mass: 110.048013; (22)Topological Polar Surface Area: 41.5; (23)Heavy Atom Count: 8; (24)Complexity: 169.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C/1N/C=C\N=C\1C
2. InChI:InChI=1/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
3. InChIKey:LDQRWMQHTORUIY-UHFFFAOYAB
4. Std. InChI:InChI=1S/C5H6N2O/c1-4-5(8)7-3-2-6-4/h2-3H,1H3,(H,7,8)
5. Std. InChIKey:LDQRWMQHTORUIY-UHFFFAOYSA-N