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28077-41-0 molecular structure
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3-(2-methyl-1,3-thiazol-4-yl)benzoic acid

ChemBase ID: 80691
Molecular Formular: C11H9NO2S
Molecular Mass: 219.25966
Monoisotopic Mass: 219.03539953
SMILES and InChIs

SMILES:
n1c(scc1c1cccc(c1)C(=O)O)C
Canonical SMILES:
Cc1scc(n1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C11H9NO2S/c1-7-12-10(6-15-7)8-3-2-4-9(5-8)11(13)14/h2-6H,1H3,(H,13,14)
InChIKey:
YDPHSMPSNLAMJE-UHFFFAOYSA-N

Cite this record

CBID:80691 http://www.chembase.cn/molecule-80691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methyl-1,3-thiazol-4-yl)benzoic acid
IUPAC Traditional name
3-(2-methyl-1,3-thiazol-4-yl)benzoic acid
Synonyms
3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
CAS Number
28077-41-0
MDL Number
MFCD02682065
PubChem SID
162067811
PubChem CID
2776495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9711401  H Acceptors
H Donor LogD (pH = 5.5) 0.89074004 
LogD (pH = 7.4) -0.7395697  Log P 2.272895 
Molar Refractivity 57.7275 cm3 Polarizability 23.13033 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
199 - 201°C expand Show data source
Hydrophobicity(logP)
2.892 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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