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164226049 molecular structure
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6-hydroxy-3-[(2H7)propan-2-yl]-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

ChemBase ID: 170139
Molecular Formular: C10H12N2O4S
Molecular Mass: 256.27828
Monoisotopic Mass: 256.05177787
SMILES and InChIs

SMILES:
c1c(cc2c(c1)NS(=O)(=O)N(C2=O)C(C)C)O
Canonical SMILES:
CC(N1C(=O)c2cc(O)ccc2NS1(=O)=O)C
InChI:
InChI=1S/C10H12N2O4S/c1-6(2)12-10(14)8-5-7(13)3-4-9(8)11-17(12,15)16/h3-6,11,13H,1-2H3
InChIKey:
PVKWIOBXPPFARA-UHFFFAOYSA-N

Cite this record

CBID:170139 http://www.chembase.cn/molecule-170139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-3-[(2H7)propan-2-yl]-3,4-dihydro-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione
IUPAC Traditional name
6-hydroxy-3-[(2H7)propan-2-yl]-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione
Synonyms
6-Hydroxy-3-(1-methylethyl-d7)-1H-2,1,3-benzothiadiazin-4(3H)-one 2,2-Dioxide
6-Hydroxybentazone-d7
6-Hydroxy Bentazon-d7
PubChem SID
164226049
PubChem CID
71748825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H806502 external link Add to cart
PubChem 71748825 external link
Data Source Data ID Price
TRC
H806502 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.382682  H Acceptors
H Donor LogD (pH = 5.5) 0.4528481 
LogD (pH = 7.4) 0.41310853  Log P 0.45336124 
Molar Refractivity 61.7393 cm3 Polarizability 23.989552 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
174-176°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H806502 external link
A labelled metabolite of Bentazon, a selective post-emergence herbicide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Klibanov, A., et al.: Science, 221, 259 (1983)
  • • Huber, R., et al.: Rev. Environ. Contam. Toxicol., 137, 111 (1983)
  • • Roper, J., et al.: Wat. Res., 29, 2720 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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