-
Name
4, 6-DIHYDROXYNICOTINIC ACID ETHYL ESTER
- EINECS
- CAS No. 6975-44-6
- Article Data25
- CAS DataBase
- Density 1.368 g/cm3
- Solubility
- Melting Point 214-217 °C
- Formula C8H9NO4
- Boiling Point 497.628 °C at 760 mmHg
- Molecular Weight 183.164
- Flash Point 254.757 °C
- Transport Information
- Appearance
- Safety 26-36/37/39
- Risk Codes 36/37/38
-
Molecular Structure
- Hazard Symbols
- Synonyms Nicotinicacid, 4,6-dihydroxy-, ethyl ester (7CI);2,4-Dihydroxy-5-(ethoxycarbonyl)pyridine;4,6-Dihydroxynicotinic acid ethylester;Ethyl 4,6-dihydroxynicotinate;NSC 22486;4,6-Dihydroxynicotinic acid ethyl ester;
- PSA 79.65000
- LogP 0.66950
Ethyl 4,6-dihydroxynicotinate Specification
The CAS register number of 3-Pyridinecarboxylicacid, 1,6-dihydro-4-hydroxy-6-oxo-, ethyl ester is 6975-44-6. It also can be called as Ethyl 4,6-dihydroxynicotinate and the IUPAC name about this chemical is ethyl 6-hydroxy-4-oxo-1H-pyridine-3-carboxylate. The molecular formula about this chemical is C8H9NO4 and the molecular weight is 183.16. It belongs to the Pyridine.
Physical properties about 3-Pyridinecarboxylicacid, 1,6-dihydro-4-hydroxy-6-oxo-, ethyl ester are: (1)ACD/LogP: 1.86; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.184; (5) ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 5; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 79.65Å2; (10)Index of Refraction: 1.579; (11)Molar Refractivity: 44.513 cm3; (12)Molar Volume: 133.916 cm3; (13)Polarizability: 17.646x10-24cm3; (14)Surface Tension: 62.2 dyne/cm; (15)Flash Point: 254.757 °C; (16)Enthalpy of Vaporization: 79.468 kJ/mol; (17)Boiling Point: 497.628 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1cnc(cc1O)O
(2)InChI: InChI=1/C8H9NO4/c1-2-13-8(12)5-4-9-7(11)3-6(5)10/h3-4H,2H2,1H3,(H2,9,10,11)
(3)InChIKey: QDHHLXABEXNRJX-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C8H9NO4/c1-2-13-8(12)5-4-9-7(11)3-6(5)10/h3-4H,2H2,1H3,(H2,9,10,11)
(5)Std. InChIKey: QDHHLXABEXNRJX-UHFFFAOYSA-N
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