2-(2H3)methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate

• ChemBase ID: 163817
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: CC(NC(=O)OCC(COC(=O)N)(CCC)C)C
• Canonical SMILES: CCCC(COC(=O)N)(COC(=O)NC(C)C)C
• InChI: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
• InChIKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate
• IUPAC Traditional name: 2-{[(isopropylcarbamoyl)oxy]methyl}-2-(^2H₃)methylpentyl carbamate
• Synonyms: N-(1-Methylethyl)carbamic Acid 2-[[(Aminocarbonyl)oxy]methyl]-2-(methyl-d3)pentyl Ester; Domarax-d3; N-Isopropyl-2-(methyl-d3)-2-propyl-1,3-propanediol Dicarbamate; Flexal-d3; Isomeprobamate-d3; NIH 10966-d3; NSC 172124-d3; Somalgit-d3; Stialgin-d3; Carisoprodol-d3

Database IDs

• PubChem SID: 162257952
• PubChem CID: 45110752

CALCULATED PROPERTIES

• Acid pKa: 15.057489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9243119
• LogD (pH = 7.4): 1.9243119
• Log P: 1.9243119
• Molar Refractivity: 67.1008 cm^3
• Polarizability: 26.694498 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C183582

Muscle relaxant (skeletal).

REFERENCES

• Musso, D., et al.: J. Med. Chem. 46, 399 (2003)
• Newman, P., et al.: Eur. J. Clin. Pharm., 23, 31 (1982).