5-(benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid

• ChemBase ID: 117335
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1c(occ(c1=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1occ(c(=O)c1)OCc1ccccc1
• InChI: InChI=1S/C13H10O5/c14-10-6-11(13(15)16)18-8-12(10)17-7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,15,16)
• InChIKey: RGZZNPNSZZJJSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-4-oxopyran-2-carboxylic acid
• Synonyms: 5-(benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid

Database IDs

• CAS Number: 1219-33-6
• MDL Number: MFCD08531038
• PubChem SID: 162101974
• PubChem CID: 6480782

CALCULATED PROPERTIES

• Acid pKa: 2.6064906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9945415
• LogD (pH = 7.4): -1.6971747
• Log P: 1.8092822
• Molar Refractivity: 64.572 cm^3
• Polarizability: 24.026787 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 1.326
• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%; 95+%