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96107-94-7 molecular structure
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ethyl 1-sodio-1H-1,2,3,4-tetrazole-5-carboxylate

ChemBase ID: 93015
Molecular Formular: C4H5N4NaO2
Molecular Mass: 164.09787
Monoisotopic Mass: 164.0310197
SMILES and InChIs

SMILES:
n1(nnnc1C(=O)OCC)[Na]
Canonical SMILES:
CCOC(=O)c1nnnn1[Na]
InChI:
InChI=1S/C4H6N4O2.Na/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8,9);/q;+1/p-1
InChIKey:
VQNJMUUEIMIRJX-UHFFFAOYSA-M

Cite this record

CBID:93015 http://www.chembase.cn/molecule-93015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-sodio-1H-1,2,3,4-tetrazole-5-carboxylate
IUPAC Traditional name
ethyl 1-sodio-1,2,3,4-tetrazole-5-carboxylate
Synonyms
1H-Tetrazole-5-carboxylic acid ethyl ester sodium salt
Ethyl 1H-tetrazole-5-carboxylate sodium salt 99%
CAS Number
96107-94-7
MDL Number
MFCD02683105
PubChem SID
162079713
PubChem CID
10888256

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 10888256 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0041  LogD (pH = 7.4) -2.0041 
Log P -2.0041  Molar Refractivity 44.089 cm3
Polarizability 13.554437 Å3 Polar Surface Area 69.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
229-231°C expand Show data source
Storage Warning
Highly Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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