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885280-01-3 molecular structure
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[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]methanamine

ChemBase ID: 810840
Molecular Formular: C12H14N2S
Molecular Mass: 218.31796
Monoisotopic Mass: 218.08776946
SMILES and InChIs

SMILES:
NCc1nc(sc1)c1cc(c(cc1)C)C
Canonical SMILES:
NCc1csc(n1)c1ccc(c(c1)C)C
InChI:
InChI=1S/C12H14N2S/c1-8-3-4-10(5-9(8)2)12-14-11(6-13)7-15-12/h3-5,7H,6,13H2,1-2H3
InChIKey:
FDGXKFOVOQHTMX-UHFFFAOYSA-N

Cite this record

CBID:810840 http://www.chembase.cn/molecule-810840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
IUPAC Traditional name
[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]methanamine
Synonyms
C-[2-(3,4-DIMETHYL-PHENYL)-THIAZOL-4-YL]-METHYLAMINE
CAS Number
885280-01-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29809 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29809 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) 0.31661418  LogD (pH = 7.4) 1.9788213 
Log P 2.890892  Molar Refractivity 74.4016 cm3
Polarizability 25.28457 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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