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1614-12-6 molecular structure
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1H-1,2,3-benzotriazol-1-amine

ChemBase ID: 89931
Molecular Formular: C6H6N4
Molecular Mass: 134.13864
Monoisotopic Mass: 134.05924621
SMILES and InChIs

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

Cite this record

CBID:89931 http://www.chembase.cn/molecule-89931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1614-12-6
MDL Number
MFCD00132902
Beilstein Number
607843
PubChem SID
24845815
24278226
162076786
PubChem CID
1367

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3356661  LogD (pH = 7.4) 0.33568296 
Log P 0.33568317  Molar Refractivity 48.8615 cm3
Polarizability 14.902535 Å3 Polar Surface Area 56.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
81-84 °C expand Show data source
81-84 °C(lit.) expand Show data source
81-84°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02159861 external link
Purity: 99%
Suicide inhibitor of cytochrome P-450 and chloroperoxidase. Oxidative drug metabolism inhibitor in in vivo studies.
Sigma Aldrich - A3940 external link
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 external link
Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.
Sigma Aldrich - 07035 external link
Biochem/physiol Actions
Suicide inhibitor of cytochrome P450 and chloroperoxidase.
Other Notes
Starting material for generating benzyne with Pb(OAc)41,2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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