2-[(carbamoyloxy)methyl]-2-(2H3)methylpentyl carbamate

• ChemBase ID: 172756
• Molecular Formular: C9H18N2O4
• Molecular Mass: 218.25022
• Monoisotopic Mass: 218.12665707
• SMILES: NC(=O)OCC(COC(=O)N)(CCC)C
• Canonical SMILES: CCCC(COC(=O)N)(COC(=O)N)C
• InChI: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
• InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carbamoyloxy)methyl]-2-(^2H₃)methylpentyl carbamate
• IUPAC Traditional name: 2-[(carbamoyloxy)methyl]-2-(^2H₃)methylpentyl carbamate
• Synonyms: 2-Methyl-d3-2-propyl-1,3-propanediol Dicarbamate; NSC 30418-d3; Pertranquil-d3; Placidon-d3; Placitate-d3; Probamyl-d3; Procalmadiol-d3; Procalmidol-d3; Promate-d3; Protran-d3; Amosene-d3; Anastress-d3; Anatimon-d3; Andaxin-d3; Aneural-d3; Ansiatan-d3; Anzil-d3; Apascil-d3; Appetrol-d3; Arcoban-d3; Artolon-d3; Atraxin-d3; Ayeramate-d3; Bamo 400-d3; Biobamat-d3; Quaname-d3; Meprobamate-d3

Database IDs

• PubChem SID: 164228666
• PubChem CID: 45039701

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.9272529
• Log P: 0.9272529
• Molar Refractivity: 53.0367 cm^3
• Polarizability: 21.21696 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.171697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9272529

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - M227752

A deuterated version of Meprobamate, an anxiolytic.This is a controlled substance. Liscence required.

REFERENCES

• Summerfield, S., et al.: J. Pharmacol. Exp. Ther., 322, 205 (2007)
• Ma, C., et al.: J. Pharm. Biomed. Anal., 47, 677 (2007)
• Cone, E., et al.: J. Anal. Toxicol., 33, 1 (2007)