CAS No.79398-27-9,Methyl 4,6-dihydroxynicotinate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79398-27-9
Name:	Methyl 4,6-dihydroxynicotinate
Article Data:	11

Formula:	C₇H₇NO₄
Molecular Weight:	169.137
Synonyms:	4,6-Dihydroxy-3-pyridinecarboxylicacid methyl ester;4,6-Dihydroxynicotinic acid methyl ester;Methyl4,6-dihydroxynicotinate;Methyl 4,6-dihydroxypyridine-3-carboxylate;NSC 112516;
Density:	1.456 g/cm³
Melting Point:	252-255 ºC
Boiling Point:	325.9 ºC at 760 mmHg
Flash Point:	150.9 ºC
PSA:	79.65000
LogP:	0.27940

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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