1,2,4-Benzotriazin-3-amine, 1-oxide
Basic information
- CAS
5424-06-6- Standard SMILES
Nc1nc2ccccc2[n+]([O-])n1- InChIKey
BBRWGJRKAHEZBG-UHFFFAOYSA-N- Molecular formula
- C7H6N4O
- Average molar mass
- 162.15 g/mol
- Monoisotopic mass
- 162.05416083
Overview
1,2,4-Benzotriazin-3-amine 1-oxide is a member of 1,2,4-triazines.
Names & identifiers
- Preferred name
- 1,2,4-Benzotriazin-3-amine, 1-oxide
- IUPAC
- 1-oxido-1,2,4-benzotriazin-1-ium-3-amine
- English name
- 3-Amino-1,2,4-benzotriazine-1-N-oxide
- Molecular formula
- C7H6N4O
- Molecular weight
- 162.15
Names & synonyms
5424-06-63-Amino-1,2,4-benzotriazine-1-oxideDTXSID30202590WIN-64012SR-4317RefChem:410949DTXCID601250811,2,4-Benzotriazin-3-amine, 1-oxide226-559-23-AMINO-1,2,4-BENZOTRIAZINE-1-N-OXIDE1,2,4-Benzotriazin-3-amine 1-oxide3-aminobenzo[e][1,2,4]triazine 1-oxide
Show more names
AKOS BB-92754-DesoxytirapazaMine
3-amino-1,2,4-benzotriazin-1-ium-1-olate1-oxido-1,2,4-benzotriazin-1-ium-3-amine3-Amino-1,2,4-benzotriazine 1-oxide3-Amino-124-benzotriazine-1-N-oxideNSC131581,2,4-Benzotriazine-3-amine 1-oxide1-OXY-BENZO[1,2,4]TRIAZIN-3-YLAMINECHEMBL461345
Database identifiers
- CAS
5424-06-6- PubChem CID
- 79470
- DTXSID
DTXSID30202590- ChEMBL
CHEMBL461345- ChEBI
CHEBI:230739- EC Number
- 226-559-2
- Nikkaji
- J81.025H
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 77.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 271 °C · 271°C
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- color
- Yellow
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 280 · P280-P305+P351+P338-P310
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39
- Hazard statements
- H314
- Precautionary statements
- P280-P305+P351+P338-P310
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of Tirapazamine, a bioreductive anticancer agent.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
5 records
Compound notes
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