3-(2-methoxyphenoxy)(2H5)propane-1,2-diol

• ChemBase ID: 169785
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: c1cccc(c1OC)OCC(CO)O
• Canonical SMILES: OCC(COc1ccccc1OC)O
• InChI: InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3
• InChIKey: HSRJKNPTNIJEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)(^2H₅)propane-1,2-diol
• IUPAC Traditional name: 3-(2-methoxyphenoxy)(^2H₅)propane-1,2-diol
• Synonyms: 3-(o-Methoxyphenoxy)-1,2-propanediol-d5; Guaiacol Glyceryl-d5 Ether; Robitussin-d5; rac Guaifenesin-d5

Database IDs

• PubChem SID: 162263917
• PubChem CID: 71317163

CALCULATED PROPERTIES

• Acid pKa: 13.624145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33746633
• LogD (pH = 7.4): 0.33746606
• Log P: 0.33746633
• Molar Refractivity: 51.2392 cm^3
• Polarizability: 20.31546 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 79-81°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - G810503

Centrally acting muscle relaxant with expectorant properties.

REFERENCES

• Kurogi, K., et al.: Drug Metabol., Lett., 4, 62 (2010)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
• Dresen, S., et al.: Anal. Bioanal. Chem., 396, 2425 (2010)