1H-1,2,3-benzotriazol-4-amine - CAS 18076-61-4

Catalog:	BB013755
Product Name:	1H-1,2,3-benzotriazol-4-amine
CAS:	18076-61-4
Synonyms:	2H-benzotriazol-4-amine; 2H-benzotriazol-4-amine

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Computed Properties

IUPAC Name:	2H-benzotriazol-4-amine
Description:	1H-1,2,3-benzotriazol-4-amine (CAS# 18076-61-4) is a useful research chemical.
Molecular Weight:	134.142
Molecular Formula:	C6H6N4
Canonical SMILES:	C1=CC2=NNN=C2C(=C1)N
InChI:	InChI=1S/C6H6N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2,(H,8,9,10)
InChI Key:	ZDWPBMJZDNXTPG-UHFFFAOYSA-N
Boiling Point:	387.4 °C at 760 mmHg
Density:	1.48 g/cm³
MDL:	MFCD00962622
LogP:	1.12130

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PMID	Publication Date	Title	Journal
23836259	20140801	Metabolic pathways leading to detoxification of triptolide, a major active component of the herbal medicine Tripterygium wilfordii	Journal of applied toxicology : JAT
22550269	20120801	Boosting of HIV protease inhibitors by ritonavir in the intestine: the relative role of cytochrome P450 and P-glycoprotein inhibition based on Caco-2 monolayers versus in situ intestinal perfusion in mice	Drug metabolism and disposition: the biological fate of chemicals
22070356	20120301	Cytochrome P450-catalysed reactive oxygen species production mediates the (-)schisandrin B-induced glutathione and heat shock responses in AML12 hepatocytes	Cell biology international
22015589	20111218	The genotoxic potential of methapyrilene using the alkaline Comet assay in vitro and in vivo	Toxicology
19479240	20090701	Metabolism-dependent hepatotoxicity of amodiaquine in glutathione-depleted mice	Archives of toxicology

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Related Functional Groups

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Benzotriazoles

[89852-82-4]
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2-Methyl-2H-benzotriazole-4-sulfonyl chloride
[4144-64-3]
Benzotriazol-1-yl-acetic acid
[18076-61-4]
1H-1,2,3-benzotriazol-4-amine
[1033464-77-5]
1-Methyl-1H-1,2,3-benzotriazole-4-sulfonyl chloride

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.059246208
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	134.059246208
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3