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MFCD00104694 molecular structure
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2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

ChemBase ID: 92675
Molecular Formular: C7H11N5O2
Molecular Mass: 197.19454
Monoisotopic Mass: 197.09127462
SMILES and InChIs

SMILES:
n1(nc(N2CCCC2)nn1)CC(=O)O
Canonical SMILES:
OC(=O)Cn1nnc(n1)N1CCCC1
InChI:
InChI=1S/C7H11N5O2/c13-6(14)5-12-9-7(8-10-12)11-3-1-2-4-11/h1-5H2,(H,13,14)
InChIKey:
WEZYOLTXQDCESI-UHFFFAOYSA-N

Cite this record

CBID:92675 http://www.chembase.cn/molecule-92675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(pyrrolidin-1-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
IUPAC Traditional name
[5-(pyrrolidin-1-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
Synonyms
5-(Pyrrolidin-1-yl)-2H-tetrazole-2-acetic acid
MDL Number
MFCD00104694
PubChem SID
162079373
PubChem CID
2737254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9388 external link Add to cart Please log in.
Data Source Data ID
PubChem 2737254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.319916  H Acceptors
H Donor LogD (pH = 5.5) -1.6369721 
LogD (pH = 7.4) -2.8948328  Log P 0.52697504 
Molar Refractivity 61.2253 cm3 Polarizability 17.542892 Å3
Polar Surface Area 84.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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