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885280-88-6 molecular structure
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[2-(3-ethylphenyl)-1,3-thiazol-4-yl]methanamine

ChemBase ID: 810849
Molecular Formular: C12H14N2S
Molecular Mass: 218.31796
Monoisotopic Mass: 218.08776946
SMILES and InChIs

SMILES:
NCc1nc(sc1)c1cc(ccc1)CC
Canonical SMILES:
CCc1cccc(c1)c1scc(n1)CN
InChI:
InChI=1S/C12H14N2S/c1-2-9-4-3-5-10(6-9)12-14-11(7-13)8-15-12/h3-6,8H,2,7,13H2,1H3
InChIKey:
FUUVBSWBFQQFOW-UHFFFAOYSA-N

Cite this record

CBID:810849 http://www.chembase.cn/molecule-810849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3-ethylphenyl)-1,3-thiazol-4-yl]methanamine
IUPAC Traditional name
[2-(3-ethylphenyl)-1,3-thiazol-4-yl]methanamine
Synonyms
C-[2-(3-ETHYL-PHENYL)-THIAZOL-4-YL]-METHYLAMINE
CAS Number
885280-88-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29821 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29821 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.24884185  LogD (pH = 7.4) 1.9114134 
Log P 2.8220391  Molar Refractivity 73.9614 cm3
Polarizability 25.3648 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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