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36916-44-6 molecular structure
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2-benzyl-1,3-thiazole-4-carboxylic acid

ChemBase ID: 30771
Molecular Formular: C11H9NO2S
Molecular Mass: 219.25966
Monoisotopic Mass: 219.03539953
SMILES and InChIs

SMILES:
c1(nc(sc1)Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1csc(n1)Cc1ccccc1
InChI:
InChI=1S/C11H9NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14)
InChIKey:
OUVVHURAIHESSK-UHFFFAOYSA-N

Cite this record

CBID:30771 http://www.chembase.cn/molecule-30771.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-benzyl-1,3-thiazole-4-carboxylic acid
Synonyms
2-Benzyl-1,3-thiazole-4-carboxylic acid
CAS Number
36916-44-6
MDL Number
MFCD02102513
PubChem SID
160994078
PubChem CID
1491570

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1908321  H Acceptors
H Donor LogD (pH = 5.5) 0.33756006 
LogD (pH = 7.4) -0.8158763  Log P 2.6328764 
Molar Refractivity 57.3132 cm3 Polarizability 21.830404 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 176 °C expand Show data source
Hydrophobicity(logP)
3.118 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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