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50398-72-6 molecular structure
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2-(chloromethyl)-4-methyl-1,3-thiazole hydrochloride

ChemBase ID: 55561
Molecular Formular: C5H7Cl2NS
Molecular Mass: 184.08678
Monoisotopic Mass: 182.96762559
SMILES and InChIs

SMILES:
n1c(scc1C)CCl.Cl
Canonical SMILES:
Cc1csc(n1)CCl.Cl
InChI:
InChI=1S/C5H6ClNS.ClH/c1-4-3-8-5(2-6)7-4;/h3H,2H2,1H3;1H
InChIKey:
SJUGYEQQOJASCF-UHFFFAOYSA-N

Cite this record

CBID:55561 http://www.chembase.cn/molecule-55561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-4-methyl-1,3-thiazole hydrochloride
IUPAC Traditional name
2-(chloromethyl)-4-methyl-1,3-thiazole hydrochloride
Synonyms
2-(Chloromethyl)-4-methyl-1,3-thiazole hydrochloride
CAS Number
50398-72-6
MDL Number
MFCD10007496
PubChem SID
162060324
PubChem CID
24278879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
060734 external link Add to cart Please log in.
Data Source Data ID
PubChem 24278879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4236709  LogD (pH = 7.4) 1.4238155 
Log P 1.4238173  Molar Refractivity 35.0518 cm3
Polarizability 13.59011 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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