5-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 92293
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c2cccc(c2c(=O)cc1c1ccccc1)O
• Canonical SMILES: Oc1cccc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
• InChIKey: IYBLVRRCNVHZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-hydroxyflavone
• Synonyms: 5-Hydroxy-2-phenylchromone; NSC 26745; 5-Hydroxyflavone; Primuletin; 5-Hydroxyflavone; 羟基苯基苯并吡喃酮; 5-羟基黄酮

Database IDs

• CAS Number: 491-78-1
• EC Number: 207-743-1
• MDL Number: MFCD00016944
• Beilstein Number: 194429
• PubChem SID: 24895644; 162078991
• PubChem CID: 68112

CALCULATED PROPERTIES

• Acid pKa: 7.446483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3089721
• LogD (pH = 7.4): 3.0383546
• Log P: 3.31382
• Molar Refractivity: 68.9521 cm^3
• Polarizability: 25.870543 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: ≥97%; 97%

DETAILS

Sigma Aldrich - H4405

包装
250 mg in poly bottle
Application
Reactant involved in:
• Condensation reactions for synthesis of copper(II) complexes as bioactive molecules to combat antioxidants1
• Thermal behavior studies of vanadyl complexes with flavone derivatives in terms of insulin-mimetic agents2
• O-methylation with di-Me carbonate3
• DFT studies on excited-state intramolecular proton transfer4