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109482-32-8 molecular structure
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3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate

ChemBase ID: 170518
Molecular Formular: C11H14N2O5
Molecular Mass: 254.23926
Monoisotopic Mass: 254.09027156
SMILES and InChIs

SMILES:
c1ccccc1C(COC(=O)N)(COC(=O)N)O
Canonical SMILES:
NC(=O)OCC(c1ccccc1)(COC(=O)N)O
InChI:
InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)
InChIKey:
VTXNIAJKDLEHGX-UHFFFAOYSA-N

Cite this record

CBID:170518 http://www.chembase.cn/molecule-170518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
IUPAC Traditional name
3-(carbamoyloxy)-2-hydroxy-2-phenylpropyl carbamate
Synonyms
2-Phenyl-1,2,3-propanetriol 1,3-Dicarbamate
2-Hydroxy-2-phenyl-1,3-propanediyl dicarbamate
W 2292
W 2992
2-Hydroxy Felbamate
CAS Number
109482-32-8
PubChem SID
164226428
PubChem CID
10400039

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H942405 external link Add to cart
PubChem 10400039 external link
Data Source Data ID Price
TRC
H942405 external link Add to cart Please log in.
Data Source Data ID
PubChem 10400039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.508794  H Acceptors
H Donor LogD (pH = 5.5) 0.02438752 
LogD (pH = 7.4) 0.024384217  Log P 0.02438756 
Molar Refractivity 60.6747 cm3 Polarizability 24.075497 Å3
Polar Surface Area 124.87 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 - H942405 external link
A metabolite of the antiepileptic drug Felbamate (F231000).

REFERENCES

REFERENCES

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  • • Yang, J.T. et al.: Drug Metab. Disp., 19, 1126 (1991)
  • • Roller, S.G. et al.: Chem. res. Toxicol., 15, 815 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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