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47070-04-2 molecular structure
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2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium bromide

ChemBase ID: 138172
Molecular Formular: C17H19BrN2S
Molecular Mass: 363.31516
Monoisotopic Mass: 362.04523162
SMILES and InChIs

SMILES:
Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[Br-]
Canonical SMILES:
Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[Br-]
InChI:
InChI=1S/C17H19N2S.BrH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
InChIKey:
WMPDQLXFSCRILT-UHFFFAOYSA-M

Cite this record

CBID:138172 http://www.chembase.cn/molecule-138172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium bromide
IUPAC Traditional name
2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium bromide
Synonyms
3,6-Dimethyl-2-(4-dimethylaminophenyl)benzothiazolium bromide
CAS Number
47070-04-2
MDL Number
MFCD00012076
PubChem SID
162232430
PubChem CID
23192491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
152420 external link Add to cart Please log in.
Data Source Data ID
PubChem 23192491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.36783046  LogD (pH = 7.4) 0.3709858 
Log P 0.3710262  Molar Refractivity 97.1703 cm3
Polarizability 34.588573 Å3 Polar Surface Area 7.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C17H19BrN2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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