2-phenyl-4H-chromen-4-one

• ChemBase ID: 5411
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: o1c2c(c(=O)cc1c1ccccc1)cccc2
• Canonical SMILES: O=c1cc(oc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
• InChIKey: VHBFFQKBGNRLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: flavone
• Synonyms: 2-Phenylchrome; 2-Phenyl-4H-1-benzopyran-4-one; 2-Phenylchromone; 2-PHENYLCHRONONE; Flavone; 2-PHENYL-4H-CHROMEN-4-ONE; Flavone; 2-苯基-4H-1-苯并吡喃-4-酮; 2-苯基色原酮; 黄酮

Database IDs

• CAS Number: 525-82-6
• EC Number: 208-383-8
• MDL Number: MFCD00006825
• Beilstein Number: 157598
• Merck Index: 144092
• PubChem SID: 24870099; 24870087; 24894806; 160968840; 99444247
• PubChem CID: 10680

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.633052
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.967385
• LogD (pH = 7.4): 2.967385
• Log P: 2.967385
• Molar Refractivity: 66.9712 cm^3
• Polarizability: 25.280977 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.54
• LOG S: -4.43
• Solubility (Water): 8.19e-03 g/l

PROPERTIES

Physical Property

• Melting Point: 94-97 °C; 94-97 °C(lit.); 95-100°C; 95-98°C; 96-97 °C; 97-98.5°C

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• Storage Warning: Irritant
• RTECS: DJ3100630
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H303; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADORA3(140), ANPEP(290), CYP1A2(1544)mouse ... Hexa(15211)rat ... Adora1(29290), Adora2a(25369), Ar(24208), Gabra2(29706)

Product Information

• Purity: ≥99.0% (HPLC); 99%
• Quality: crystallized; synthetic
• Empirical Formula (Hill Notation): C15H10O2

DETAILS

MP Biomedicals - 05212151

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02101699

Crystalline

DrugBank - DB07776

Drug information: experimental

Sigma Aldrich - F2003

包装
1, 5 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. F2003.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.