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5234-68-4 molecular structure
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2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide

ChemBase ID: 4217
Molecular Formular: C12H13NO2S
Molecular Mass: 235.30212
Monoisotopic Mass: 235.06669966
SMILES and InChIs

SMILES:
CC1=C(SCCO1)C(=O)Nc1ccccc1
Canonical SMILES:
O=C(C1=C(C)OCCS1)Nc1ccccc1
InChI:
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
InChIKey:
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

Cite this record

CBID:4217 http://www.chembase.cn/molecule-4217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
IUPAC Traditional name
carboxin
2-methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide
Brand Name
Vitavax
Kisvax
Synonyms
Carbathiin
Carboxine
Carbathiine
2,3-Dihydro-5-carboxanilido-6-methyl-1,4-oxathiin
2,3-Dihydro-6-methyl-5-phenylcarbamoyl-1,4-oxathiin
CBX
Carboxin
Carboxine
Vitavax
Vitaflo 250
Vitavax 100
Fenoxan
Carboxin
2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxaMide
莠锈灵
萎锈灵
CAS Number
5234-68-4
EC Number
226-031-1
MDL Number
MFCD00055403
Beilstein Number
983249
PubChem SID
24868845
46507275
160967649
PubChem CID
21307

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.243225  H Acceptors
H Donor LogD (pH = 5.5) 1.512659 
LogD (pH = 7.4) 1.5126584  Log P 1.512659 
Molar Refractivity 69.0963 cm3 Polarizability 25.383682 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.65  LOG S -2.64 
Solubility (Water) 5.36e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
RP4550000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
21/22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Mechanism of Action
Prevents the growth of yeast by inhibiting protein synthesis expand Show data source
The resumption of growth in the presence of this chemical appears to be primarily due to a cellular alteration affecting carboxin entry into the cells expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Application(s)
Systemic agricultural fungicide expand Show data source
Empirical Formula (Hill Notation)
C12H13NO2S expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB04657 external link
Item Information
Drug Groups experimental
Description A systemic agricultural fungicide and seed treatment agent.
Sigma Aldrich - 45371 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • U.K. Pat., 1965, 1 099 242; CA, 65, 7190g
  • • U.S. Pat., 1965, 3 399 214; CA, 68, 78294x, (synth)
  • • Siskin, H.R. et al., J. Agric. Food Chem., 1971, 19, 738, (glc)
  • • Corbeil, M.A. et al., Can. J. Chem., 1973, 51, 2650, (synth, pmr)
  • • Onuska, F.I. et al., Biomed. Mass Spectrom., 1976, 3, 248, (synth, ms)
  • • McGlinchey, M.J. et al., J.C.S. Perkin 2, 1978, 1267, (pmr, cmr)
  • • White, G.A. et al., Pestic. Biochem. Physiol., 1978, 9, 165, (synth, activity)
  • • Larson, J.D. et al., J. Agric. Food Chem., 1984, 32, 177, (metab, ms)
  • • Lee, W.S. et al., J.O.C., 1986, 51, 27, (synth)
  • • Nevalainen, V. et al., Acta Chem. Scand., 1990, 44, 591, (synth)
  • • Dangerous Prop. Ind. Mater. Rep., 1990, 10, 47, (tox)
  • • Pesticide Manual, 9th edn., 1991, No. 2080
  • • Caputo, R. et al., J.C.S. Perkin 1, 1995, 1971, (synth, pmr)
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DLV200
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PATENTS

PATENTS

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INTERNET

INTERNET

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