3-[4-(benzyloxy)phenyl]-3-hydroxypropanoic acid

• ChemBase ID: 245878
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: C(C(=O)O)C(c1ccc(OCc2ccccc2)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H16O4/c17-15(10-16(18)19)13-6-8-14(9-7-13)20-11-12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,18,19)
• InChIKey: GRQKGAXRDSGQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenyl]-3-hydroxypropanoic acid
• IUPAC Traditional name: 3-[4-(benzyloxy)phenyl]-3-hydroxypropanoic acid
• Synonyms: 3-[4-(benzyloxy)phenyl]-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164301788
• PubChem CID: 19770435

CALCULATED PROPERTIES

• Acid pKa: 3.9297578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97043484
• LogD (pH = 7.4): -0.6505022
• Log P: 2.547461
• Molar Refractivity: 74.4039 cm^3
• Polarizability: 29.085732 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.31

Product Information

• Purity: 95%