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CAS No.: | 4013-72-3 |
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Name: | NICOTINOYL AZIDE |
Article Data: | 39 |
Molecular Structure: | |
Formula: | C6H4N4O |
Molecular Weight: | 148.124 |
Synonyms: | Nicotinoylazide (6CI,7CI,8CI);3-Pyridylacetyl azide;Nicotinic acid azide; |
PSA: | 79.71000 |
LogP: | 0.98486 |
The Nicotinoyl azide, with cas registry number 4013-72-3, belongs to the following product categories: pyridine-3-carbonyl azide. And its IUPAC name the same one. Besides this, it is also called Nicotinoyl azide.
Physical properties about this chemical are: (1)ACD/LogP: -0.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.81; (4)ACD/LogD (pH 7.4): -0.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.61; (8)ACD/KOC (pH 7.4): 8.62; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.32 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/N=[N+]=[N-])c1cccnc1
(2)InChI: InChI=1/C6H4N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4H
(3)InChIKey: ZNSIOEUWGZNHAQ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H4N4O/c7-10-9-6(11)5-2-1-3-8-4-5/h1-4H
(5)Std. InChIKey: ZNSIOEUWGZNHAQ-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 60mg/kg (60mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 108, Pg. 473, 1956. | |
mouse | LDLo | parenteral | 166mg/kg (166mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 692, 1955. |