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23421-57-0 molecular structure
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4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-thiazole hydrochloride

ChemBase ID: 244838
Molecular Formular: C11H11Cl2NOS
Molecular Mass: 276.18214
Monoisotopic Mass: 274.99384034
SMILES and InChIs

SMILES:
n1c(scc1CCl)c1ccc(cc1)OC.Cl
Canonical SMILES:
COc1ccc(cc1)c1scc(n1)CCl.Cl
InChI:
InChI=1S/C11H10ClNOS.ClH/c1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11;/h2-5,7H,6H2,1H3;1H
InChIKey:
KDUVHLMSMJXQCF-UHFFFAOYSA-N

Cite this record

CBID:244838 http://www.chembase.cn/molecule-244838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-thiazole hydrochloride
IUPAC Traditional name
4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-thiazole hydrochloride
Synonyms
4-(chloromethyl)-2-(4-methoxyphenyl)-1,3-thiazole hydrochloride
CAS Number
23421-57-0
MDL Number
MFCD07308421
PubChem SID
164300748
PubChem CID
16196890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-12158 external link Add to cart Please log in.
Data Source Data ID
PubChem 16196890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 3.1677306 
LogD (pH = 7.4) 3.16785  Log P 3.1678514 
Molar Refractivity 72.1759 cm3 Polarizability 24.55661 Å3
Polar Surface Area 22.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
130 - 132°C expand Show data source
Hydrophobicity(logP)
3.166 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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