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118764-11-9 molecular structure
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1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride

ChemBase ID: 258016
Molecular Formular: C2H6ClN5
Molecular Mass: 135.55554
Monoisotopic Mass: 135.0311729
SMILES and InChIs

SMILES:
n1nc([nH]n1)CN.Cl
Canonical SMILES:
NCc1nnn[nH]1.Cl
InChI:
InChI=1S/C2H5N5.ClH/c3-1-2-4-6-7-5-2;/h1,3H2,(H,4,5,6,7);1H
InChIKey:
AQMHBDAJXUUMQA-UHFFFAOYSA-N

Cite this record

CBID:258016 http://www.chembase.cn/molecule-258016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride
(1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride
IUPAC Traditional name
1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride
Synonyms
1H-1,2,3,4-tetrazol-5-ylmethanamine hydrochloride
(1H-tetrazol-5-yl)methanamine hydrochloride
CAS Number
118764-11-9
MDL Number
MFCD09701407
PubChem SID
164313926
PubChem CID
43810738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43810738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0950058  H Acceptors
H Donor LogD (pH = 5.5) -3.1182544 
LogD (pH = 7.4) -3.1190033  Log P -3.1171944 
Molar Refractivity 26.119 cm3 Polarizability 8.847747 Å3
Polar Surface Area 80.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
147 - 149°C expand Show data source
Hydrophobicity(logP)
-2.151 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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