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885279-75-4 molecular structure
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[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol

ChemBase ID: 40188
Molecular Formular: C11H11NO2S
Molecular Mass: 221.27554
Monoisotopic Mass: 221.0510496
SMILES and InChIs

SMILES:
n1c(scc1CO)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)c1scc(n1)CO
InChI:
InChI=1S/C11H11NO2S/c1-14-10-4-2-8(3-5-10)11-12-9(6-13)7-15-11/h2-5,7,13H,6H2,1H3
InChIKey:
VFSRWAISOVFLJP-UHFFFAOYSA-N

Cite this record

CBID:40188 http://www.chembase.cn/molecule-40188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol
IUPAC Traditional name
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol
Synonyms
[2-(4-Methoxyphenyl)-1,3-thiazol-4-yl]methanol
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methanol
4-(Hydroxymethyl)-2-(4-methoxyphenyl)-1,3-thiazole
[2-(4-METHOXY-PHENYL)-THIAZOL-4-YL]-METHANOL
CAS Number
885279-75-4
MDL Number
MFCD06738392
PubChem SID
162044951
PubChem CID
16494948

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.915924  H Acceptors
H Donor LogD (pH = 5.5) 1.8131908 
LogD (pH = 7.4) 1.8132586  Log P 1.8132597 
Molar Refractivity 69.1249 cm3 Polarizability 23.351192 Å3
Polar Surface Area 42.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
84 - 86 °C expand Show data source
84-86°C expand Show data source
Hydrophobicity(logP)
1.566 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
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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