2-hydroxy-3-(2-methoxyphenoxy)(2H5)propyl carbamate

• ChemBase ID: 172717
• Molecular Formular: C11H15NO5
• Molecular Mass: 241.2405
• Monoisotopic Mass: 241.09502259
• SMILES: c1(ccccc1OCC(COC(=O)N)O)OC
• Canonical SMILES: COc1ccccc1OCC(COC(=O)N)O
• InChI: InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
• InChIKey: GNXFOGHNGIVQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(2-methoxyphenoxy)(^2H₅)propyl carbamate
• IUPAC Traditional name: 2-hydroxy-3-(2-methoxyphenoxy)(^2H₅)propyl carbamate
• Synonyms: 3-(2-Methoxyphenoxy)-1,2-propanediol-d5 1-Carbamate; 3-(o-Methoxyphenoxy)-2-hydroxypropyl-d5 Carbamate; AHR 85-d5; Avetil-d5; Delaxin-d5; Etroflex-d5; Lumirelax-d5; Miolaxene-d5; Neuraxin-d5; Relestrid-d5; Robinax-d5; Methocarbamol-d5

Database IDs

• CAS Number: 1189699-70-4
• PubChem SID: 164228627
• PubChem CID: 46782130

CALCULATED PROPERTIES

• Acid pKa: 13.595918
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44504622
• LogD (pH = 7.4): 0.44504598
• Log P: 0.44504622
• Molar Refractivity: 59.0674 cm^3
• Polarizability: 23.496506 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M225952

A muscle relaxant (skeletal).

REFERENCES

• Topliss, J., et al.: J. Med. Chem., 22, 1238 (1979)
• Walters, W., et al.: Drug Discov. Today., 3, 160 (1979)
• Baldi, P., et al.: Bioinformatics, 16, 412 (1979)
• Kouznetsov, V., et al.: J. Arch. Pharm., 337, 127 (1979)