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Methyl 4,6-dihydroxynicotinate

  • Name Methyl 4,6-dihydroxynicotinate
  • EINECSN/A
  • CAS No. 79398-27-9
  • Density1.456 g/cm3
  • PSA79.65000
  • LogP0.27940
  • SolubilityN/A
  • Melting Point252-255 ºC
  • FormulaC7H7NO4
  • Boiling Point325.9 ºC at 760 mmHg
  • Molecular Weight169.137
  • Flash Point150.9 ºC
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 79398-27-9 (Methyl 4,6-dihydroxynicotinate)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data11

Methyl 4,6-dihydroxynicotinate Specification

The IUPAC name of Methyl 4,6-dihydroxynicotinate is Methyl 6-hydroxy-4-oxo-1H-pyridine-3-carboxylate. With the CAS registry number 79398-27-9, it is also named as 3-Pyridinecarboxylicacid, 1,6-dihydro-4-hydroxy-6-oxo-, methyl ester. In addition, its molecular formula is C7H7NO4 and its molecular weight is 169.13. 

The other characteristics of Methyl 4,6-dihydroxynicotinate can be summarized as: (1)ACD/LogP: -1.69; (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): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 5; (8)H bond donors: 2; (9)Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.84 Å2; (11)Index of Refraction: 1.573; (12)Molar Refractivity: 38.27 cm3; (13)Molar Volume: 116.1 cm3; (14)Polarizability: 15.17×10-24cm3; (15)Surface Tension: 60.8 dyne/cm; (16)Density: 1.456 g/cm3; (17)Flash Point: 150.9 °C; (18)Melting Point: 252-255 °C; (19)Enthalpy of Vaporization: 65.84 kJ/mol; (20)Boiling Point: 325.9 °C at 760 mmHg; (21)Vapour Pressure: 1.71E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C\1C(\C(=O)OC)=C/NC(/O)=C/1
(2)InChI:InChI=1/C7H7NO4/c1-12-7(11)4-3-8-6(10)2-5(4)9/h2-3H,1H3,(H2,8,9,10)
(3)InChIKey:YRIXOKHFULWNHE-UHFFFAOYAU
(4)Std. InChI:InChI=1S/C7H7NO4/c1-12-7(11)4-3-8-6(10)2-5(4)9/h2-3H,1H3,(H2,8,9,10)
(5)Std. InChIKey:YRIXOKHFULWNHE-UHFFFAOYSA-N

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