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175205-06-8 molecular structure
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ethyl 2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate

ChemBase ID: 92633
Molecular Formular: C9H15N5O2
Molecular Mass: 225.2477
Monoisotopic Mass: 225.12257475
SMILES and InChIs

SMILES:
n1(nc(N2CCCC2)nn1)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cn1nnc(n1)N1CCCC1
InChI:
InChI=1S/C9H15N5O2/c1-2-16-8(15)7-14-11-9(10-12-14)13-5-3-4-6-13/h2-7H2,1H3
InChIKey:
IHVDKCOQMAJMMZ-UHFFFAOYSA-N

Cite this record

CBID:92633 http://www.chembase.cn/molecule-92633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetate
IUPAC Traditional name
ethyl 2-[5-(pyrrolidin-1-yl)-1,2,3,4-tetrazol-2-yl]acetate
Synonyms
Ethyl 5-(1-pyrrolidino)tetrazol-2-ylacetate
ethyl 2-(5-tetrahydro-1H-pyrrol-1-yl-2H-1,2,3,4-tetraazol-2-yl)acetate
CAS Number
175205-06-8
MDL Number
MFCD00052548
PubChem SID
162079331
PubChem CID
2736467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.029677  LogD (pH = 7.4) 1.029677 
Log P 1.029677  Molar Refractivity 70.743 cm3
Polarizability 21.405296 Å3 Polar Surface Area 73.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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