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73732-51-1 molecular structure
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3-(1H-1,2,3,4-tetrazol-5-yl)aniline

ChemBase ID: 89665
Molecular Formular: C7H7N5
Molecular Mass: 161.16398
Monoisotopic Mass: 161.07014525
SMILES and InChIs

SMILES:
n1nnc([nH]1)c1cccc(c1)N
Canonical SMILES:
Nc1cccc(c1)c1nnn[nH]1
InChI:
InChI=1S/C7H7N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey:
FLGISLVJQPPAMV-UHFFFAOYSA-N

Cite this record

CBID:89665 http://www.chembase.cn/molecule-89665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,2,3,4-tetrazol-5-yl)aniline
IUPAC Traditional name
3-(1H-1,2,3,4-tetrazol-5-yl)aniline
Synonyms
3-(1H-Tetrazol-5-yl)aniline
5-(3-Aminophenyl)-1H-tetrazole
5-(3-Aminophenyl)tetrazole
3-(1H-Tetrazol-5-yl)aniline
5-(3-AMINOPHENYL)TETRAZOLE
3-(1H-tetrazol-5-yl)aniline
5-(3-氨基苯基)四唑
CAS Number
73732-51-1
MDL Number
MFCD01219561
PubChem SID
162076528
PubChem CID
100643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2970743  H Acceptors
H Donor LogD (pH = 5.5) -0.66728956 
LogD (pH = 7.4) -1.1736591  Log P 0.18125294 
Molar Refractivity 58.1206 cm3 Polarizability 16.804586 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-205°C expand Show data source
202-205°C expand Show data source
203 - 205°C expand Show data source
Hydrophobicity(logP)
-0.232 expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
RTECS
BY9276000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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