3-(4-hydroxyphenyl)-2-phenylpropanoic acid

• ChemBase ID: 110327
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: OC(=O)C(Cc1ccc(O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C15H14O3/c16-13-8-6-11(7-9-13)10-14(15(17)18)12-4-2-1-3-5-12/h1-9,14,16H,10H2,(H,17,18)
• InChIKey: GRCCNKUXWQWOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
• Synonyms: 3-(4-hydroxyphenyl)-2-phenylpropanoic acid; 3-P-HYDROXYPHENYL)-2-PHENYLPROPIONIC ACID

Database IDs

• CAS Number: 89-23-6
• MDL Number: MFCD00021710
• PubChem SID: 162095449
• PubChem CID: 97949

CALCULATED PROPERTIES

• Acid pKa: 4.2500715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1573308
• LogD (pH = 7.4): 0.42664543
• Log P: 3.4287877
• Molar Refractivity: 68.617 cm^3
• Polarizability: 26.555511 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.096

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05214570

MP Biomedicals Rare Chemical collection