CAS No.13924-96-4,Pyrazinecarboxamide, 4,5-dihydro-5-oxo Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13924-96-4
Name:	Pyrazinecarboxamide, 4,5-dihydro-5-oxo
Article Data:	4

Formula:	C₅H₅N₃O₂
Molecular Weight:	139.1121
Synonyms:	Pyrazinecarboxamide,4,5-dihydro-5-oxo- (9CI);Pyrazinecarboxamide, 5-hydroxy- (8CI);2-Carboxamido-5-hydroxypyrazine;5-Hydroxypyrazinecarboxamide;Pyrazinecarboxamide, 4,5-dihydro-5-oxo-;
Density:	1.63 g/cm³
Melting Point:	292-295 °C
Boiling Point:	659 °C at 760 mmHg
Flash Point:	352.4 °C
PSA:	89.83000
LogP:	-0.24700

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Specification

The IUPAC name of 5-Hydroxypyrazinamide is 6-oxo-1H-pyrazine-3-carboxamide. With the CAS registry number 13924-96-4, it is also named as Pyrazinecarboxamide, 4,5-dihydro-5-oxo-. In addition, its molecular formula is C₅H₅N₃O₂ and molecular weight is 139.1121.

The other characteristics of this product can be summarized as: (1)ACD/LogP: -2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.77; (4)ACD/LogD (pH 7.4): -2.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 52.98 Å²; (13)Index of Refraction: 1.696; (14)Molar Refractivity: 32.76 cm³; (15)Molar Volume: 85.1 cm³; (16)Polarizability: 12.98×10^-24cm³; (17)Surface Tension: 75.1 dyne/cm; (18)Density: 1.63 g/cm³; (19)Flash Point: 352.4 °C; (20)Enthalpy of Vaporization: 100.51 kJ/mol; (21)Boiling Point: 659 °C at 760 mmHg; (22)Vapour Pressure: 5.65E-18 mmHg at 25 °C.

Preparation of 5-Hydroxypyrazinamide: this chemical can be prepared by 3-Carbamoyl-1,6-dihydro-6-oxo-2-pyrazinecarboxylic acid.

This reaction needs Nitrobenzene at temperature of 170-180 °C. The reaction time is 3 hours. The yield is 61 %.

Uses of 5-Hydroxypyrazinamide: it can be used to produce 4,5-Dihydro-5-oxo-2-pyrazinecarboxylic acid.

This reaction needs 10percent NaOH and H₂O by heating for 3 hours. The yield is 77 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(C=1\N=C/C(=O)NC=1)N
(2)InChI: InChI=1/C5H5N3O2/c6-5(10)3-1-8-4(9)2-7-3/h1-2H,(H2,6,10)(H,8,9)
(3)InChIKey: XENWQEOTDAQROM-UHFFFAOYAS