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4013-72-3

Basic Information
CAS No.: 4013-72-3
Name: NICOTINOYL AZIDE
Article Data: 39
Molecular Structure:
Molecular Structure of 4013-72-3 (NICOTINOYL AZIDE)
Formula: C6H4N4O
Molecular Weight: 148.124
Synonyms: Nicotinoylazide (6CI,7CI,8CI);3-Pyridylacetyl azide;Nicotinic acid azide;
PSA: 79.71000
LogP: 0.98486
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Specification

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.