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73250-68-7 molecular structure
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2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide

ChemBase ID: 158300
Molecular Formular: C16H14N2O2S
Molecular Mass: 298.35956
Monoisotopic Mass: 298.0775987
SMILES and InChIs

SMILES:
CN(c1ccccc1)C(=O)COc1nc2ccccc2s1
Canonical SMILES:
O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
InChI:
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3
InChIKey:
XIGAUIHYSDTJHW-UHFFFAOYSA-N

Cite this record

CBID:158300 http://www.chembase.cn/molecule-158300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide
IUPAC Traditional name
mefenacet
Synonyms
Mefenacet
苯噻草胺
CAS Number
73250-68-7
EC Number
277-328-8
MDL Number
MFCD00078691
Beilstein Number
1143987
PubChem SID
162252436
24862228
PubChem CID
91716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36150 external link Add to cart Please log in.
Data Source Data ID
PubChem 91716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.614643  H Acceptors
H Donor LogD (pH = 5.5) 3.416401 
LogD (pH = 7.4) 3.4163992  Log P 3.4164019 
Molar Refractivity 80.543 cm3 Polarizability 32.626694 Å3
Polar Surface Area 42.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
AB4542550 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C16H14N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36150 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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