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36855-10-4 molecular structure
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2-[5-(thiophen-2-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid

ChemBase ID: 248847
Molecular Formular: C7H6N4O2S
Molecular Mass: 210.21314
Monoisotopic Mass: 210.02114645
SMILES and InChIs

SMILES:
c1(nn(nn1)CC(=O)O)c1sccc1
Canonical SMILES:
OC(=O)Cn1nnc(n1)c1cccs1
InChI:
InChI=1S/C7H6N4O2S/c12-6(13)4-11-9-7(8-10-11)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)
InChIKey:
NNHMUJJDSOKCSH-UHFFFAOYSA-N

Cite this record

CBID:248847 http://www.chembase.cn/molecule-248847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-(thiophen-2-yl)-2H-1,2,3,4-tetrazol-2-yl]acetic acid
IUPAC Traditional name
[5-(thiophen-2-yl)-1,2,3,4-tetrazol-2-yl]acetic acid
Synonyms
(5-thien-2-yl-2H-tetrazol-2-yl)acetic acid
CAS Number
36855-10-4
MDL Number
MFCD03052414
PubChem SID
164304757
PubChem CID
862083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12948 external link Add to cart Please log in.
Data Source Data ID
PubChem 862083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9064755  H Acceptors
H Donor LogD (pH = 5.5) -0.24558122 
LogD (pH = 7.4) -1.884093  Log P 1.3545308 
Molar Refractivity 71.6107 cm3 Polarizability 18.688791 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
Hydrophobicity(logP)
1.126 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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