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| CAS No.: | 18617-50-0 |
|---|---|
| Name: | 6-HYDROXYNICOTINIC ACID ETHYL ESTER |
| Article Data: | 23 |
| Molecular Structure: | |
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| Formula: | C8H9NO3 |
| Molecular Weight: | 167.164 |
| Synonyms: | Nicotinicacid, 1,6-dihydro-6-oxo-, ethyl ester (6CI,8CI);6-Hydroxynicotinic acid ethylester;NSC 165472;NSC 165477;NSC 165478;NSC165497; |
| Density: | 1.214 g/cm3 |
| Melting Point: | 150 °C |
| Boiling Point: | 347.504 °C at 760 mmHg |
| Flash Point: | 163.965 °C |
| PSA: | 59.16000 |
| LogP: | 0.55160 |
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Specification
The Ethyl 6-hydroxynicotinate with the CAS number 18617-50-0 is also called 3-Pyridinecarboxylicacid, 1,6-dihydro-6-oxo-, ethyl ester. The systematic name is ethyl 6-oxo-1,6-dihydropyridine-3-carboxylate. Its molecular formula is C8H9NO3. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Ethyl 6-hydroxynicotinate are: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 7.18; (6)ACD/KOC (pH 7.4): 6.33; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 46.61Å2; (11)Index of Refraction: 1.512; (12)Molar Refractivity: 41.32 cm3; (13)Molar Volume: 137.6 cm3; (14)Polarizability: 16.38×10-24cm3; (15)Surface Tension: 42.3 dyne/cm; (16)Enthalpy of Vaporization: 59.18 kJ/mol; (17)Vapour Pressure: 5.36×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)/C1=C/NC(=O)/C=C1
(2)InChI: InChI=1/C8H9NO3/c1-2-12-8(11)6-3-4-7(10)9-5-6/h3-5H,2H2,1H3,(H,9,10)
(3)InChIKey: YYNSXKLGLKOLQZ-UHFFFAOYAR