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| CAS No.: | 2067-84-7 |
|---|---|
| Name: | 1,4-DIHYDRO-PYRIDO[2,3-B]PYRAZINE-2,3-DIONE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C7H5N3O2 |
| Molecular Weight: | 163.136 |
| Synonyms: | Pyrido[2,3-b]pyrazine-2,3-diol(7CI);1,4-Dihydropyrido[2,3-b]pyrazine-2,3-dione;2,3-Dihydroxy-1,4,5-triazanaphthalene;2,3-Dihydroxypyrido[2,3-b]pyrazine;NSC 91561; |
| EINECS: | 218-186-9 |
| Density: | 1.424 g/cm3 |
| Melting Point: | >300 °C |
| PSA: | 78.61000 |
| LogP: | -0.38860 |
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Specification
The Pyrido[2, 3-b]pyrazine-2, 3-dione, 1, 4-dihydro-, with the CAS registry number 2067-84-7, is also known as Pyrido[2, 3-b]pyrazine-2, 3-diol. And its EINECS registry number is 218-186-9. This chemical's molecular formula is C7H5N3O2 and molecular weight is 163.13. What's more, its IUPAC name is 1, 4-Dihydropyrido[2, 3-b]pyrazine-2, 3-dione.
Physical properties about Pyrido[2, 3-b]pyrazine-2, 3-dione, 1, 4-dihydro- are: (1)ACD/LogP: -1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.29; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.72; (8)ACD/KOC (pH 7.4): 4.55; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 53.51 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 38.86 cm3; (15)Molar Volume: 114.5 cm3; (16)Polarizability: 15.4×10-24 cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.424 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2Nc1c(nccc1)NC2=O
(2) InChI: InChI=1/C7H5N3O2/c11-6-7(12)10-5-4(9-6)2-1-3-8-5/h1-3H,(H,9,11)(H,8,10,12)
(3) InChIKey: ZTCJWOFMAWQWRD-UHFFFAOYAX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 320mg/kg (320mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02790, |