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Basic Information
CAS No.: 6863-77-0
Name: Pyrazinamine, 4-oxide (9CI)
Article Data: 7
Molecular Structure:
Molecular Structure of 6863-77-0 (Pyrazinamine, 4-oxide (9CI))
Formula: C4H5N3O
Molecular Weight: 111.103
Synonyms: 4-Oxidopyrazin-4-ium-2-amine;Pyrazinamine,4-oxide (9CI);Pyrazine, amino-, 4-oxide (7CI,8CI);2-Aminopyrazine 4-oxide;3-Aminopyrazine 1-oxide;3-Aminopyrazine N-oxide;Aminopyrazine 4-oxide;NSC119868;
Density: 1.43 g/cm3
Melting Point: 177.5-178℃ (ethanol )
Boiling Point: 453.2 °C at 760 mmHg
Flash Point: 227.9 °C
PSA: 64.37000
LogP: 0.67350
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Specification

The CAS register number of 2-Pyrazinamine, 4-oxide is 6863-77-0. It also can be called as 4-Oxidopyrazin-4-ium-2-amine and the systematic name about this chemical is pyrazin-2-amine 4-oxide. The molecular formula about this chemical is C4H5N3O and the molecular weight is 111.102. It belongs to the following product categorie which include Variousamine.

Physical properties about 2-Pyrazinamine, 4-oxide are: (1)ACD/LogP: -2.80; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 5.84; (5)ACD/KOC (pH 7.4): 5.84; (6)#H bond acceptors: 4; (7)#H bond donors: 2; (8)Polar Surface Area: 40.24 Å2; (9)Index of Refraction: 1.646; (10)Molar Refractivity: 28.2 cm3; (11)Molar Volume: 77.6 cm3; (12)Polarizability: 11.18x10-24cm3; (13)Surface Tension: 65.3 dyne/cm; (14)Density: 1.43 g/cm3; (15)Flash Point: 227.9 °C; (16)Enthalpy of Vaporization: 71.26 kJ/mol; (17)Boiling Point: 453.2 °C at 760 mmHg; (18)Vapour Pressure: 2.11E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][n+]1ccnc(N)c1
(2)InChI: InChI=1/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)
(3)InChIKey: RNJSCNQGWWUIOG-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C4H5N3O/c5-4-3-7(8)2-1-6-4/h1-3H,(H2,5,6)
(5)Std. InChIKey: RNJSCNQGWWUIOG-UHFFFAOYSA-N