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214759-44-1 molecular structure
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1-(5-chlorothiophen-2-yl)ethan-1-amine

ChemBase ID: 24556
Molecular Formular: C6H8ClNS
Molecular Mass: 161.65242
Monoisotopic Mass: 161.00659794
SMILES and InChIs

SMILES:
s1c(ccc1Cl)C(N)C
Canonical SMILES:
CC(c1ccc(s1)Cl)N
InChI:
InChI=1S/C6H8ClNS/c1-4(8)5-2-3-6(7)9-5/h2-4H,8H2,1H3
InChIKey:
POVBCAPIAGIBEW-UHFFFAOYSA-N

Cite this record

CBID:24556 http://www.chembase.cn/molecule-24556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chlorothiophen-2-yl)ethan-1-amine
IUPAC Traditional name
1-(5-chlorothiophen-2-yl)ethanamine
Synonyms
1-(5-Chlorothien-2-yl)ethanamine
CAS Number
214759-44-1
MDL Number
MFCD05215241
PubChem SID
160987863
PubChem CID
4376996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4376996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6795767  LogD (pH = 7.4) 0.6974438 
Log P 2.1985114  Molar Refractivity 39.8048 cm3
Polarizability 16.126003 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.804 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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