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101084-51-9 molecular structure
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1,3-benzothiazole-6-carboxamide

ChemBase ID: 297276
Molecular Formular: C8H6N2OS
Molecular Mass: 178.21104
Monoisotopic Mass: 178.02008382
SMILES and InChIs

SMILES:
c1cc2c(cc1C(=O)N)scn2
Canonical SMILES:
NC(=O)c1ccc2c(c1)scn2
InChI:
InChI=1S/C8H6N2OS/c9-8(11)5-1-2-6-7(3-5)12-4-10-6/h1-4H,(H2,9,11)
InChIKey:
IQFCJGFQUZORLM-UHFFFAOYSA-N

Cite this record

CBID:297276 http://www.chembase.cn/molecule-297276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-6-carboxamide
IUPAC Traditional name
1,3-benzothiazole-6-carboxamide
Synonyms
Benzothiazole-6-carboxamide
CAS Number
101084-51-9
MDL Number
MFCD11643189
PubChem SID
180682807
PubChem CID
43236343

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 43236343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.459265 Å3 Polar Surface Area 55.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.212618  H Acceptors
H Donor LogD (pH = 5.5) 0.96403575 
LogD (pH = 7.4) 0.96411115  Log P 0.96411204 
Molar Refractivity 46.2071 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
245-246°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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