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164226065 molecular structure
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4-hydroxy-2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}(2H2)methyl)(1,1-2H2)pentyl carbamate

ChemBase ID: 170155
Molecular Formular: C12H24N2O5
Molecular Mass: 276.32936
Monoisotopic Mass: 276.16852188
SMILES and InChIs

SMILES:
C(NC(=O)OCC(COC(=O)N)(CC(O)C)C)(C)C
Canonical SMILES:
CC(CC(COC(=O)N)(COC(=O)NC(C)C)C)O
InChI:
InChI=1S/C12H24N2O5/c1-8(2)14-11(17)19-7-12(4,5-9(3)15)6-18-10(13)16/h8-9,15H,5-7H2,1-4H3,(H2,13,16)(H,14,17)
InChIKey:
NDWLQBKONOLZFQ-UHFFFAOYSA-N

Cite this record

CBID:170155 http://www.chembase.cn/molecule-170155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}(2H2)methyl)(1,1-2H2)pentyl carbamate
IUPAC Traditional name
4-hydroxy-2-{[(isopropylcarbamoyl)oxy](2H2)methyl}-2-methyl(1,1-2H2)pentyl carbamate
Synonyms
(1-Methylethyl)carbamic Acid 2-[[(Aminocarbonyl)oxy]methyl]-4-hydroxy-2-methylpentyl-d4 Ester
Hydroxy Carisoprodol-d4
PubChem SID
164226065
PubChem CID
71748834

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H824802 external link Add to cart
PubChem 71748834 external link
Data Source Data ID Price
TRC
H824802 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748834 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.854507  H Acceptors
H Donor LogD (pH = 5.5) 0.45963967 
LogD (pH = 7.4) 0.45963967  Log P 0.45963967 
Molar Refractivity 68.8473 cm3 Polarizability 27.364725 Å3
Polar Surface Area 110.88 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 - H824802 external link
Labelled Hydroxy Carisoprodol (H824800). Hydroxy Carisoprodol is the metabolite of Carisoprodol (C183580) in equine urine and serum.

REFERENCES

REFERENCES

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  • • Kintz, P., et al.: J. Anal. Toxicol., 17, 408 (1993)
  • • Olsen, H., et al.: Ther. Drug Monit., 16, 337 (1993)
  • • Reeves, R., et al.: J. Addict. Diseas., 18, 51 (1993)
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PATENTS

PATENTS

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INTERNET

INTERNET

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