3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 153662
• Molecular Formular: C15H10O6
• Molecular Mass: 286.2363
• Monoisotopic Mass: 286.04773804
• SMILES: c1ccc(c(c1)c1c(c(=O)c2c(cc(cc2o1)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O
• InChI: InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
• InChIKey: WCNLFPKXBGWWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: datiscetin
• Synonyms: 2′,3,5,7-Tetrahydroxyflavone; Datiscetin

Database IDs

• CAS Number: 480-15-9
• EC Number: 207-541-3
• MDL Number: MFCD00017307
• Beilstein Number: 39982
• PubChem SID: 162247801; 24850709
• PubChem CID: 5281610

CALCULATED PROPERTIES

• Acid pKa: 6.4320326
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.4120598
• LogD (pH = 7.4): 1.384504
• Log P: 2.4598649
• Molar Refractivity: 74.8813 cm^3
• Polarizability: 27.762724 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C15H10O6