methyl 2-hydroxy-3-(2H3)methoxy-3,3-diphenylpropanoate

• ChemBase ID: 170746
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: C(C(C(=O)OC)O)(c1ccccc1)(c1ccccc1)OC
• Canonical SMILES: COC(C(C(=O)OC)O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H18O4/c1-20-16(19)15(18)17(21-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15,18H,1-2H3
• InChIKey: BEPLSLADXOJCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-3-(^2H₃)methoxy-3,3-diphenylpropanoate
• Synonyms: α-Hydroxy-β-methoxy-β-phenyl-benzenepropanoic Acid-d3 Methyl Ester; 2-Hydroxy-3-methoxy-3,3-diphenylpropanoic Acid-d3 Methyl Ester

Database IDs

• PubChem SID: 164226656
• PubChem CID: 59826759

CALCULATED PROPERTIES

• Acid pKa: 11.372628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5640428
• LogD (pH = 7.4): 2.5639973
• Log P: 2.5640435
• Molar Refractivity: 78.8898 cm^3
• Polarizability: 31.192442 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H946292

Labelled Ambrisentan intermediate.