3-Amino-1,2,4-benzotriazine
Basic information
- CAS
20028-80-2- Standard SMILES
Nc1nnc2ccccc2n1- InChIKey
BHHRGAKNBXQGIO-UHFFFAOYSA-N- Molecular formula
- C7H6N4
- Average molar mass
- 146.15 g/mol
- Monoisotopic mass
- 146.05924621
Overview
structure given in first source
Names & identifiers
- Preferred name
- 3-Amino-1,2,4-benzotriazine
- IUPAC
- 1,2,4-benzotriazin-3-amine
- English name
- 1,2,4-benzotriazin-3-amine
- Molecular formula
- C7H6N4
- Molecular weight
- 146.15
Names & synonyms
1,2,4-Benzotriazin-3-amine20028-80-23-amino-1,2,4-benzotriazineWIN-60109SR-4330R9N3TLB6WHNSC-286693DTXSID40173848RefChem:92847DTXCID7096339243-470-4Benzo[E][1,2,4]Triazin-3-Amine
Show more names
Benzo[1,2,4]triazin-3-ylamine
SR 4330NSC 286693CHEMBL1688211SR 4330; Win 60109EINECS 243-470-4MFCD00054599cis-4-Hydroxy TamoxifenSCHEMBL40932
Database identifiers
- CAS
20028-80-2- PubChem CID
- 88336
- DTXSID
DTXSID40173848- ChEMBL
CHEMBL1688211- UNII
- R9N3TLB6WH
- EC Number
- 243-470-4
- Nikkaji
- J82.920J
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 64.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 205 · 205-208 °C
- Boiling point
- 373.6 · 373.6±25.0 °C(Predicted)
- Density
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- pka
- 2 · 2.00±0.40(Predicted)
- FDA UNII
- 9 N3TLB6WH · R9N3TLB6WH
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Applications
Uses3-Amino-1,2,4-benzotriazine was screened in fragment-based drug discovery method and was found to be an potential intermediate in the synthesis of aminoindazole PDK1 inhibitor.
Upstream & downstream products
Downstream products
Related reactions
6 records
Compound notes
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