5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 153239
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1cc(c2c(c1)OC(CC2=O)c1ccccc1)O
• Canonical SMILES: COc1cc2OC(CC(=O)c2c(c1)O)c1ccccc1
• InChI: InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3
• InChIKey: ORJDDOBAOGKRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: pinostrobin
• Synonyms: (RS)-2,3-Dihydro-5-hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one; (±)-Pinostrobin

Database IDs

• CAS Number: 75291-74-6
• MDL Number: MFCD00017481
• PubChem SID: 162247378
• PubChem CID: 4101463

CALCULATED PROPERTIES

• Acid pKa: 9.890509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.28455
• LogD (pH = 7.4): 3.2831771
• Log P: 3.2845674
• Molar Refractivity: 73.7912 cm^3
• Polarizability: 28.569202 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C16H14O4