2-[(3-methoxyphenyl)methyl]propane-1,3-diol

• ChemBase ID: 173110
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: c1cc(cc(c1)CC(CO)CO)OC
• Canonical SMILES: OCC(Cc1cccc(c1)OC)CO
• InChI: InChI=1S/C11H16O3/c1-14-11-4-2-3-9(6-11)5-10(7-12)8-13/h2-4,6,10,12-13H,5,7-8H2,1H3
• InChIKey: YSLVMLTVQUWEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]propane-1,3-diol
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]propane-1,3-diol
• Synonyms: 2-[(3-Methoxyphenyl)methyl]-1,3-propanediol

Database IDs

• CAS Number: 77756-13-9
• PubChem SID: 164229020
• PubChem CID: 10442663

CALCULATED PROPERTIES

• Acid pKa: 15.087183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7513056
• LogD (pH = 7.4): 0.7513056
• Log P: 0.7513056
• Molar Refractivity: 54.9946 cm^3
• Polarizability: 21.373978 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M265940

Intermediate in the preparation of rac Enterolactone (E558950) and estrogen analogs.