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164226072 molecular structure
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3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-(2H3)methylcarbamate

ChemBase ID: 170162
Molecular Formular: C12H15NO4
Molecular Mass: 237.2518
Monoisotopic Mass: 237.10010797
SMILES and InChIs

SMILES:
c1ccc2c(c1OC(=O)NC)OC(C2O)(C)C
Canonical SMILES:
CNC(=O)Oc1cccc2c1OC(C2O)(C)C
InChI:
InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
InChIKey:
RHSUJRQZTQNSLL-UHFFFAOYSA-N

Cite this record

CBID:170162 http://www.chembase.cn/molecule-170162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-(2H3)methylcarbamate
IUPAC Traditional name
3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl N-(2H3)methylcarbamate
Synonyms
2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(N-Methylcarbamate-d3)
(Methyl-d3)carbamic Acid 2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl Ester
2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl N-(Methyl-d3)carbamate
2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl (Methyl-d3)carbamate
2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl (Methyl-d3)carbamate
3-Hydroxy Carbofuran-d3
PubChem SID
164226072
PubChem CID
71748838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825042 external link Add to cart
PubChem 71748838 external link
Data Source Data ID Price
TRC
H825042 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.995283  H Acceptors
H Donor LogD (pH = 5.5) 1.13101 
LogD (pH = 7.4) 1.131009  Log P 1.13101 
Molar Refractivity 60.8011 cm3 Polarizability 23.862104 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825042 external link
Labelled 3-Hydroxy Carbofuran (H825040). 3-Hydroxy Carbofuran is a metabolite of Carbofuran (C176590).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pihlstrom, T., et al.: Anal. Bioanal. Chem., 389, 1773 (2007)
  • • Kovalczuk, T., et al.: Food Additives Contam., 25, 444 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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