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921101-66-8 molecular structure
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methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride

ChemBase ID: 55607
Molecular Formular: C11H14Cl2N2S
Molecular Mass: 277.21326
Monoisotopic Mass: 276.02547482
SMILES and InChIs

SMILES:
n1c(scc1CNC)c1ccccc1.Cl.Cl
Canonical SMILES:
CNCc1csc(n1)c1ccccc1.Cl.Cl
InChI:
InChI=1S/C11H12N2S.2ClH/c1-12-7-10-8-14-11(13-10)9-5-3-2-4-6-9;;/h2-6,8,12H,7H2,1H3;2*1H
InChIKey:
RYIBGXVVFRKUPL-UHFFFAOYSA-N

Cite this record

CBID:55607 http://www.chembase.cn/molecule-55607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride
IUPAC Traditional name
methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride
Synonyms
N-Methyl-1-(2-phenyl-1,3-thiazol-4-yl)methanamine dihydrochloride
methyl[(2-phenyl-1,3-thiazol-4-yl)methyl]amine dihydrochloride
CAS Number
921101-66-8
MDL Number
MFCD07781068
PubChem SID
162060370
PubChem CID
50944350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 50944350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.35669953  LogD (pH = 7.4) 1.363104 
Log P 2.2966297  Molar Refractivity 69.0938 cm3
Polarizability 23.599644 Å3 Polar Surface Area 24.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.952 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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