methyl 2-hydroxy-3-methoxy-3,3-diphenylpropanoate

• ChemBase ID: 51519
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: C(C(c1ccccc1)(c1ccccc1)OC)(C(=O)OC)O
• 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-methoxy-3,3-diphenylpropanoate
• IUPAC Traditional name: methyl 2-hydroxy-3-methoxy-3,3-diphenylpropanoate
• Synonyms: Methyl 2-hydroxy-3-methoxy-3,3-diphenylpropanoate; α-Hydroxy-β-methoxy-β-phenyl-benzenepropanoic Acid Methyl Ester; 2-Hydroxy-3-methoxy-3,3-diphenylpropanoic Acid Methyl Ester

Database IDs

• CAS Number: 178306-47-3
• MDL Number: MFCD09833706
• PubChem SID: 162056282
• PubChem CID: 10541193

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: 31.19242 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Toronto Research Chemicals - H946290

Ambrisentan intermediate.