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CAS No.: | 30766-12-2 |
---|---|
Name: | 5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C7H7NO3 |
Molecular Weight: | 153.137 |
Synonyms: | Picolinicacid, 5-hydroxy-, methyl ester (8CI);5-Hydroxy-2-pyridinecarboxylic acidmethyl ester;6-Methoxycarbonylpyridin-3-ol;Methyl5-hydroxy-2-pyridinecarboxylate; |
Density: | 1.287 g/cm3 |
Melting Point: | 193.5-195.5℃ |
Boiling Point: | 374.2 °C at 760 mmHg |
Flash Point: | 180.1 °C |
Risk Codes: | 20/21/22 |
Safety: | 24/25-36/37 |
PSA: | 59.42000 |
LogP: | 0.57380 |
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The 5-Hydroxy-pyridine-2-carboxylic acid methyl ester is an organic compound with the formula C7H7NO3. The IUPAC name of this chemical is methyl 5-hydroxypyridine-2-carboxylate. With the CAS registry number 30766-12-2, it is also named as 2-pyridinecarboxylic acid, 5-hydroxy-, methyl ester.
The other characteristics of 5-Hydroxy-pyridine-2-carboxylic acid methyl ester can be summarized as: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 2.29; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 61.57; (8)ACD/KOC (pH 7.4): 11.51; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 37.99 cm3; (14)Molar Volume: 118.9 cm3; (15)Polarizability: 15.06×10-24 cm3; (16)Surface Tension: 53.1 dyne/cm; (17)Enthalpy of Vaporization: 64.59 kJ/mol; (18)Vapour Pressure: 3.95E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 5; (21)Exact Mass: 153.042593; (22)MonoIsotopic Mass: 153.042593; (23)Topological Polar Surface Area: 59.4; (24)Heavy Atom Count: 11; (25)Complexity: 149.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1ncc(O)cc1
2. InChI:InChI=1/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
3. InChIKey:YYAYXDDHGPXWTA-UHFFFAOYAA
4. Std. InChI:InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3
5. Std. InChIKey:YYAYXDDHGPXWTA-UHFFFAOYSA-N