Basic information
- CAS
1614-12-6- Standard SMILES
Nn1nnc2ccccc21- InChIKey
JCXKHYLLVKZPKE-UHFFFAOYSA-N- Molecular formula
- C6H6N4
- Average molar mass
- 134.14 g/mol
- Monoisotopic mass
- 134.05924621
Overview
1-aminobenzotriazole is a member of the class of benzotriazoles that is 1H-benzotriazole substituted by an amino group at position 1. It is a non-specific and irreversible inhibitor of cytochrome P450 enzymes. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a P450 inhibitor. It is a member of hydrazines and a member of benzotriazoles.
Names & identifiers
- Preferred name
- 1-Aminobenzotriazole
- IUPAC
- benzotriazol-1-amine
- English name
- 1-Aminobenzotriazole
- Molecular formula
- C6H6N4
- Molecular weight
- 134.14
Names & synonyms
1-aminobenzotriazole1614-12-61H-Benzotriazol-1-amine1-Abtz9EFF75BJ1ONSC-114498DTXSID80167140RefChem:429402DTXCID1089631633-910-7benzotriazol-1-amine1H-benzo[d][1,2,3]triazol-1-amine
Show more names
ABTSKL1349406-00-9RARECHEM AQ NN 0550TIMTEC-BB SBB004208
1-Benzotriazolamine1H-1,2,3-Benzotriazol-1-amine1-benzotriazolylamineMFCD00132902benzotriazolylamine3-Aminobenzotriazolebenzotriazol-1-ylamine1H-1,2,3-Benzotriazol-1-ylamine
Database identifiers
- CAS
1614-12-6- PubChem CID
- 1367
- DTXSID
DTXSID80167140- ChEMBL
CHEMBL101168- ChEBI
CHEBI:232102- UNII
- 9EFF75BJ1O
- EC Number
- 633-910-7
- Nikkaji
- J80.261A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 56.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Solubility0.5 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 81 · 81-84 °C (lit.)
- Boiling point
- 237.24 °C · 237.24°C (rough estimate)
- Density
- 1.2769 · 1.2769 (rough estimate)
- refractive index
- 1.7 · 1.7000 (estimate)
- RTECS
- 1235000 · DM1235000
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in DMSO (up to 30mg/ml)
- form
- Crystalline Powder
- pka
- 2.09 · 2.09±0.30(Predicted)
- color
- Yellow to beige or light brown
- Water Solubility
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information1H-Benzotriazol-1-amine: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Description1-Aminobenztriazole (1614-12-6) is a pan-specific cytochrome P450 inhibitor acting as a suicide substrate.1,2Blocks omega-oxidation of arachidonic acid but not its epoxidation.3
Uses1-Aminobenzotriazole is used as a Suicide inhibitor of cytochrome P450 and chloroperoxidase, an inhibitor of oxidative drug metabolism in biochemical pharmacology and toxicology studies.
Uses1-Aminobenzotriazole has been used as a cytochrome P450 inhibitor to study the effects of estrogen on H2O2-induced premature senescence of vascular smooth muscle cells from old rats It has also been used to study the estrogen receptor-mediated effects of 17β-estradiol.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
成都超九八生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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