1-(4-methoxyphenyl)(2,2-2H2)propan-1-ol

• ChemBase ID: 173131
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: c1cc(ccc1C(CC)O)OC
• Canonical SMILES: CCC(c1ccc(cc1)OC)O
• InChI: InChI=1S/C10H14O2/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10-11H,3H2,1-2H3
• InChIKey: RELLLNVFFUWXHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)(2,2-^2H₂)propan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)(2,2-^2H₂)propan-1-ol
• Synonyms: α-(Ethyl-1,1-d2)-4-methoxy-benzenemethanol; α-Ethyl-p-methoxy-benzyl Alcohol-d2; NSC 1264-d2; NSC 406923-d2; rac-1-(4'-Methoxyphenyl)propanol-d2

Database IDs

• CAS Number: 91889-40-6
• PubChem SID: 164229041
• PubChem CID: 12921786

CALCULATED PROPERTIES

• Acid pKa: 14.499984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9873222
• LogD (pH = 7.4): 1.9873222
• Log P: 1.9873222
• Molar Refractivity: 48.2799 cm^3
• Polarizability: 18.982935 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate,
• Apperance: Colourless Oil

REFERENCES

• Freire, R., et al.: Bioorg. Med. Chem., 13, 4353 (2005)