3-[2-(2H3)methoxyphenoxy]propane-1,2-diol

• ChemBase ID: 169784
• 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-(^2H₃)methoxyphenoxy]propane-1,2-diol
• IUPAC Traditional name: 3-[2-(^2H₃)methoxyphenoxy]propane-1,2-diol
• Synonyms: 3-(o-Methoxyphenoxy)-1,2-propanediol-d3, Guaiacol Glyceryl Ether-D3; Robitussin-d3; rac Guaifenesin-d3

Database IDs

• CAS Number: 1189924-85-3
• PubChem SID: 162263916
• PubChem CID: 45039366

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: 20.3157 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 75-78°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere