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21744-57-0 molecular structure
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ethyl 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetate

ChemBase ID: 25036
Molecular Formular: C5H9N5O2
Molecular Mass: 171.15726
Monoisotopic Mass: 171.07562455
SMILES and InChIs

SMILES:
n1(c(nnn1)N)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cn1nnnc1N
InChI:
InChI=1S/C5H9N5O2/c1-2-12-4(11)3-10-5(6)7-8-9-10/h2-3H2,1H3,(H2,6,7,9)
InChIKey:
YVKHCKBSEQKYNO-UHFFFAOYSA-N

Cite this record

CBID:25036 http://www.chembase.cn/molecule-25036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetate
IUPAC Traditional name
ethyl 2-(5-amino-1,2,3,4-tetrazol-1-yl)acetate
Synonyms
Ethyl (5-amino-1H-tetrazol-1-yl)acetate
CAS Number
21744-57-0
MDL Number
MFCD00501796
PubChem SID
160988343
PubChem CID
280927

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 280927 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.26994  H Acceptors
H Donor LogD (pH = 5.5) -0.8112795 
LogD (pH = 7.4) -0.81127894  Log P -0.81127894 
Molar Refractivity 53.3106 cm3 Polarizability 14.86178 Å3
Polar Surface Area 95.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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