1H-1,2,3-benzotriazol-1-amine

• ChemBase ID: 89931
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1nc2c(cccc2)n1N
• Canonical SMILES: Nn1nnc2c1cccc2
• InChI: InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2
• InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazol-1-amine
• IUPAC Traditional name: 1,2,3-benzotriazol-1-amine
• Synonyms: ABT; 1H-Benzotriazol-1-amine; 1-Amino-1H-benzotriazole 97%; 1-AMINOBENZOTRIAZOLE; 1-Aminobenzotriazole; 1-Benzotriazolamine; 1-苯并三唑胺; 1-氨基苯并三唑

Database IDs

• CAS Number: 1614-12-6
• MDL Number: MFCD00132902
• Beilstein Number: 607843
• PubChem SID: 162076786; 24845815; 24278226
• PubChem CID: 1367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3356661
• LogD (pH = 7.4): 0.33568296
• Log P: 0.33568317
• Molar Refractivity: 48.8615 cm^3
• Polarizability: 14.902535 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C; 81-84 °C(lit.); 81-84°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥98.0% (GC); 98%; 99%
• Empirical Formula (Hill Notation): C6H6N4

DETAILS

MP Biomedicals - 02159861

Purity: 99%
Suicide inhibitor of cytochrome P-450 and chloroperoxidase. Oxidative drug metabolism inhibitor in in vivo studies.

Sigma Aldrich - A3940

Biochem/physiol Actions
细胞色素 P450 和氯过氧化物酶的自杀抑制剂。
包装
250 mg in glass bottle
50 mg in poly bottle

Sigma Aldrich - 386375

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.

Sigma Aldrich - 07035

Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.
Other Notes
Starting material for generating benzyne with Pb(OAc)41,2,3

REFERENCES

• Matthews, J.M., et al., J. Pharmacol. Exp. Ther. , 235 : 186, (1985).
• Mico, B.A., et al., Biochem. Toxicol. , 37 : 2515, (1988).
• Mugford, C.A., et al., Fundam. Appl. Toxicol. , 19 : 43, (1992).