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| CAS No.: | 205692-63-3 |
|---|---|
| Name: | 2,5-PYRAZINEDICARBOXYLIC ACID DIHYDRATE |
| Molecular Structure: | |
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|
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| Formula: | C6H8N2O6 |
| Molecular Weight: | 204.14 |
| Synonyms: | 2,5-Pyrazinedicarboxylicacid, dihydrate (9CI); |
| EINECS: | 202-834-2 |
| Melting Point: | 272-277 °C |
| Boiling Point: | 466.5 °C at 760 mmHg |
| Flash Point: | 236 °C |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 118.84000 |
| LogP: | -0.25560 |
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Specification
The 2,5-Pyrazinedicarboxylicacid, hydrate (1:2), with the CAS registry number 205692-63-3, is also known as 2,5-Pyrazinedicarboxylic acid, hydrate. It belongs to the product categories of Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazines. This chemical's molecular formula is C6H8N2O6 and molecular weight is 204.14. What's more, its systematic name is called Pyrazine-2,5-dicarboxylic acid dihydrate. It is white to off-white powder and it should be kept in a cold and dry place.
Physical properties about 2,5-Pyrazinedicarboxylicacid, hydrate (1:2) are: (1) ACD/LogP: -2.01; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -6.03; (4) ACD/LogD (pH 7.4): -6.16; (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: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 78.38 Å2; (13) Flash Point: 236 °C; (14) Enthalpy of Vaporization: 76.74 kJ/mol; (15) Boiling Point: 466.5 °C at 760 mmHg; (16) Vapour Pressure: 1.67E-09 mmHg at 25 °C; (17) Melting Point: 272-277 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ncc(nc1)C(=O)O.O.O
(2) InChI: InChI=1/C6H4N2O4.2H2O/c9-5(10)3-1-7-4(2-8-3)6(11)12;;/h1-2H,(H,9,10)(H,11,12);2*1H2
(3) InChIKey: GVEVNOSZLMMBOR-UHFFFAOYAQ