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432047-36-4 molecular structure
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1-(1,3-thiazol-2-yl)ethan-1-amine dihydrochloride

ChemBase ID: 55530
Molecular Formular: C5H10Cl2N2S
Molecular Mass: 201.1173
Monoisotopic Mass: 199.99417469
SMILES and InChIs

SMILES:
c1(nccs1)C(N)C.Cl.Cl
Canonical SMILES:
CC(c1nccs1)N.Cl.Cl
InChI:
InChI=1S/C5H8N2S.2ClH/c1-4(6)5-7-2-3-8-5;;/h2-4H,6H2,1H3;2*1H
InChIKey:
UNYQILZWYRHSSA-UHFFFAOYSA-N

Cite this record

CBID:55530 http://www.chembase.cn/molecule-55530.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-thiazol-2-yl)ethan-1-amine dihydrochloride
IUPAC Traditional name
1-(1,3-thiazol-2-yl)ethanamine dihydrochloride
Synonyms
[1-(1,3-Thiazol-2-yl)ethyl]amine dihydrochloride
CAS Number
432047-36-4
MDL Number
MFCD18071411
PubChem SID
162060293
PubChem CID
53433516

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53433516 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0384672  LogD (pH = 7.4) -0.3476002 
Log P 0.39973772  Molar Refractivity 33.5607 cm3
Polarizability 13.317536 Å3 Polar Surface Area 38.91 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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