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About This Item
Empirical Formula (Hill Notation):
CH3N5
CAS Number:
Molecular Weight:
85.07
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Assay
97%
mp
201-205 °C (lit.)
SMILES string
Nc1nnn[nH]1
InChI
1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)
InChI key
ULRPISSMEBPJLN-UHFFFAOYSA-N
General description
5-Aminotetrazole (5-AT) can react with different 2-ethoxymethylidene-3-oxo esters and their analogs to form biologically important azaheterocycles.[1]
Signal Word
Danger
Hazard Statements
Precautionary Statements
Hazard Classifications
Aquatic Chronic 3 - Desen. Expl. 4 - Eye Dam. 1
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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The reactions of 2-ethoxymethylidene-3-oxo esters and their analogues with 5-aminotetrazole as a way to novel azaheterocycles.
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The pathway and ab initio direct kinetics of the decomposition 5-aminotetrazole (5-ATZ) to HN(3) and NH(2)CN was investigated. Reactant, products and transition state were optimized with MP2 and B3LYP methods using 6-311G** and aug-cc-pVDZ basis sets. The intrinsic reaction coordinate
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