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36283-09-7 molecular structure
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(2Z)-2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid

ChemBase ID: 234588
Molecular Formular: C14H10N4O2S
Molecular Mass: 298.3198
Monoisotopic Mass: 298.05244658
SMILES and InChIs

SMILES:
n1(/C(=C\c2sccc2)/C(=O)O)c(nnn1)c1ccccc1
Canonical SMILES:
OC(=O)/C(=C/c1cccs1)/n1nnnc1c1ccccc1
InChI:
InChI=1S/C14H10N4O2S/c19-14(20)12(9-11-7-4-8-21-11)18-13(15-16-17-18)10-5-2-1-3-6-10/h1-9H,(H,19,20)/b12-9-
InChIKey:
QFQXXYIFABZRMF-XFXZXTDPSA-N

Cite this record

CBID:234588 http://www.chembase.cn/molecule-234588.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-(5-phenyl-1H-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid
IUPAC Traditional name
(2Z)-2-(5-phenyl-1,2,3,4-tetrazol-1-yl)-3-(thiophen-2-yl)prop-2-enoic acid
Synonyms
2-(5-phenyl-1H-tetrazol-1-yl)-3-thien-2-ylacrylic acid
CAS Number
36283-09-7
MDL Number
MFCD06357372
PubChem SID
164290498
PubChem CID
7363988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09696 external link Add to cart Please log in.
Data Source Data ID
PubChem 7363988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4296343  H Acceptors
H Donor LogD (pH = 5.5) 0.8368539 
LogD (pH = 7.4) -0.49916422  Log P 2.8960698 
Molar Refractivity 102.2921 cm3 Polarizability 29.880295 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
204 - 206°C expand Show data source
Hydrophobicity(logP)
2.667 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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