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886368-73-6 molecular structure
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2-(2,4-dimethylphenyl)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 265526
Molecular Formular: C12H11NO2S
Molecular Mass: 233.28624
Monoisotopic Mass: 233.0510496
SMILES and InChIs

SMILES:
n1c(csc1c1c(cc(cc1)C)C)C(=O)O
Canonical SMILES:
Cc1ccc(c(c1)C)c1scc(n1)C(=O)O
InChI:
InChI=1S/C12H11NO2S/c1-7-3-4-9(8(2)5-7)11-13-10(6-16-11)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey:
OFHFITQVFGQLKU-UHFFFAOYSA-N

Cite this record

CBID:265526 http://www.chembase.cn/molecule-265526.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(2,4-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(2,4-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CAS Number
886368-73-6
MDL Number
MFCD07375285
PubChem SID
164321436
PubChem CID
43140177

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43140177 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1773474  H Acceptors
H Donor LogD (pH = 5.5) 1.4256338 
LogD (pH = 7.4) 0.2772229  Log P 3.7270849 
Molar Refractivity 73.3346 cm3 Polarizability 24.257448 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
129 - 131°C expand Show data source
Hydrophobicity(logP)
3.627 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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