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

• ChemBase ID: 75574
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c(cc(=O)c2c1cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxyflavone
• Synonyms: 7-Hydroxy-2-phenylchromone; 7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one; NSC 94258; 7-Hydroxyflavone; 7-Hydroxyflavone; 7-羟基黄酮

Database IDs

• CAS Number: 6665-86-7
• EC Number: 229-705-3
• MDL Number: MFCD00006835
• Beilstein Number: 194089
• PubChem SID: 162040492; 24895522
• PubChem CID: 5281894

CALCULATED PROPERTIES

• Acid pKa: 6.5059705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.623263
• LogD (pH = 7.4): 1.7405493
• Log P: 2.6638198
• Molar Refractivity: 68.9521 cm^3
• Polarizability: 25.867973 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247 °C(lit.); 245-247°C; 245-247°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; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: mouse ... Hexa(15211)rat ... Ar(24208), Gabra2(29706)

Product Information

• Purity: ≥98%; 98%

DETAILS

Sigma Aldrich - H4530

包装
1 g in poly bottle
Application
Reactant:
• Acting as a biologically valuable acceptor in O-glycosidation reactions1
• Involved in synthesis of fully phosphorylated flavones for use as pancreatic cholesterol esterase inhibitors2
• For O-methylation with di-Me carbonate3
• Linked by a polymethylene chain for synthesis of α1-adrenoceptor antagonists4
• Involved in Baylis-Hillman reactions5
• Involved in phase-transfer catalyzed glucosylation for synthesis of glucosylated flavonoids6