1-Aminobenzotriazole

Base Information

• Chemical Name: 1-Aminobenzotriazole
• CAS No.: 1614-12-6
• Molecular Formula: C6H6N4
• Molecular Weight: 134.14
• Hs Code.: 29349990
• European Community (EC) Number: 633-910-7
• NSC Number: 656987,114498
• UNII: 9EFF75BJ1O
• DSSTox Substance ID: DTXSID80167140
• Nikkaji Number: J80.261A
• Wikidata: Q26841296
• Pharos Ligand ID: 3RV3UBRTMHTB
• ChEMBL ID: CHEMBL101168
• Mol file: 1614-12-6.mol

Synonyms:1-ABTZ;1-aminobenzotriazole

Chemical Property of 1-Aminobenzotriazole

Chemical Property:

• Appearance/Colour: yellow to beige or light brown crystalline powder
• Vapor Pressure: 0.000341mmHg at 25°C
• Melting Point: 81-84 °C(lit.)
• Refractive Index: 1.773
• Boiling Point: 319.321 °C at 760 mmHg
• PKA: 2.09±0.30(Predicted)
• Flash Point: 146.92 °C
• PSA: 56.73000
• Density: 1.509 g/cm³
• LogP: 0.72630
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Solubility.: Soluble in DMSO (up to 30mg/ml)
• Water Solubility.: slightly soluble
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 134.059246208
• Heavy Atom Count: 10
• Complexity: 127

Purity/Quality:

99.9% ^*data from raw suppliers

ABT ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=NN2N
• Description: 1-Aminobenztriazole (1614-12-6) is a pan-specific cytochrome P450 inhibitor acting as a suicide substrate.1,2?Blocks omega-oxidation of arachidonic acid but not its epoxidation.3
• Uses: 1-Aminobenzotriazole is used as a Suicide inhibitor of cytochrome P450 and chloroperoxidase, an inhibitor of oxidative drug metabolism in biochemical pharmacology and toxicology studies. 1-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.

Technology Process of 1-Aminobenzotriazole

There total 4 articles about 1-Aminobenzotriazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 69.0%

1,2,3-Benzotriazole (95-14-7,27556-51-0) → 1H-1,2,3-benzotriazol-1-amine (1614-12-6)

Guidance literature:

With potassium hydroxide; hydroxylamine-O-sulfonic acid; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

DOI:10.1039/b001834l

Reference yield: 45.0%

→ potassium sulfate + 1H-1,2,3-benzotriazol-1-amine (1614-12-6)

Guidance literature:

Reference yield:

1-aminobenzotriazole hydrochloride → 1H-1,2,3-benzotriazol-1-amine (1614-12-6)

Guidance literature:

With sodium hydroxide; Yield given;

DOI:10.1016/S0040-4039(97)01064-2

upstream raw materials:

1,2,3-Benzotriazole

Downstream raw materials:

1,3-diphenylisobenzofuran

1,8-Diphenyl-11-oxa-9-aza-tricyclo[6.2.1.0^2,7]undeca-2⁽⁷⁾,3,5,9-tetraene

Acetic acid (1R,8S,10R)-1,8-diphenyl-11-oxa-9-aza-tricyclo[6.2.1.0^2,7]undeca-2⁽⁷⁾,3,5-trien-10-yl ester

Acetic acid (1S,8R,10S)-1,8,9-triphenyl-11-oxa-9-aza-tricyclo[6.2.1.0^2,7]undeca-2⁽⁷⁾,3,5-trien-10-yl ester

Refernces

• 1、 Knight, David W.,Little, Paul B.. "1-Aminobenzotriazole functionalisation using directed metallation: New routes to chromanes and chromenes using intramolecular benzyne trapping by alcohols". . p. 2343 - 2355. Retrieved 2000.
• 2、 -. "3-substituted cephem compounds". . . Retrieved 2008/06/13.