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37762-99-5 molecular structure
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4-chloro-N-(1,3-thiazol-2-yl)butanamide

ChemBase ID: 42094
Molecular Formular: C7H9ClN2OS
Molecular Mass: 204.67716
Monoisotopic Mass: 204.0124116
SMILES and InChIs

SMILES:
c1(NC(=O)CCCCl)nccs1
Canonical SMILES:
ClCCCC(=O)Nc1nccs1
InChI:
InChI=1S/C7H9ClN2OS/c8-3-1-2-6(11)10-7-9-4-5-12-7/h4-5H,1-3H2,(H,9,10,11)
InChIKey:
WXZBRABIRIFUQJ-UHFFFAOYSA-N

Cite this record

CBID:42094 http://www.chembase.cn/molecule-42094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-N-(1,3-thiazol-2-yl)butanamide
IUPAC Traditional name
4-chloro-N-(1,3-thiazol-2-yl)butanamide
Synonyms
4-Chloro-N-(1,3-thiazol-2-yl)butanamide
CAS Number
37762-99-5
MDL Number
MFCD00664607
PubChem SID
162046857
PubChem CID
567593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 567593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.782368  H Acceptors
H Donor LogD (pH = 5.5) 1.6170136 
LogD (pH = 7.4) 1.6168456  Log P 1.6170167 
Molar Refractivity 49.8103 cm3 Polarizability 18.620947 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 - 145 °C expand Show data source
142-145°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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