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124534-88-9 molecular structure
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2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride

ChemBase ID: 16930
Molecular Formular: C11H13ClN2S
Molecular Mass: 240.75232
Monoisotopic Mass: 240.04879711
SMILES and InChIs

SMILES:
c1(c2ccccc2)nc(sc1)CCN.Cl
Canonical SMILES:
NCCc1scc(n1)c1ccccc1.Cl
InChI:
InChI=1S/C11H12N2S.ClH/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9;/h1-5,8H,6-7,12H2;1H
InChIKey:
CONWWOZXJJXGGO-UHFFFAOYSA-N

Cite this record

CBID:16930 http://www.chembase.cn/molecule-16930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride
IUPAC Traditional name
2-(4-phenyl-1,3-thiazol-2-yl)ethanamine hydrochloride
Synonyms
2-(4-Phenyl-thiazol-2-yl)-ethylamine hydrochloride
2-(4-phenyl-1,3-thiazol-2-yl)ethan-1-amine hydrochloride
2-(4-Phenyl-1,3-thiazol-2-yl)ethanamine hydrochloride
CAS Number
124534-88-9
MDL Number
MFCD06241291
PubChem SID
160980237
PubChem CID
16192921

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.8764443  LogD (pH = 7.4) 0.13852178 
Log P 2.1010618  Molar Refractivity 58.5304 cm3
Polarizability 24.210855 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.875 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H13ClN2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR01015 external link
Analysis Note
may contain up to 0.5 eq water
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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