5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one hydrate

• ChemBase ID: 77615
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: o1c2cc(c(c(c2c(=O)cc1c1ccccc1)O)O)O.O
• Canonical SMILES: Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1.O
• InChI: InChI=1S/C15H10O5.H2O/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12;/h1-7,17-19H;1H2
• InChIKey: NPXBMGZSFXMEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one hydrate
• IUPAC Traditional name: baicalein hydrate
• Synonyms: Baicalein monohydrate; 5,6,7-Trihydroxy-2-phenyl-4H-chromen-4-one monohydrate,; 5,6,7-Trihydroxyflavone monohydrate; Baicalein Monohydrate; 5,6,7-Trihydroxyflavone; BAICALEIN

Database IDs

• CAS Number: 491-67-8
• MDL Number: MFCD00150281
• PubChem SID: 162042487
• PubChem CID: 5702782

CALCULATED PROPERTIES

• Acid pKa: 6.8081694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6860042
• LogD (pH = 7.4): 2.0260797
• Log P: 2.7066891
• Molar Refractivity: 72.9139 cm^3
• Polarizability: 27.111025 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethanol; Methanol
• Apperance: Yellow Solid
• Melting Point: 264-265°C; 264-265°C

Safety Information

• Storage Condition: 0°C; -20°C Freezer
• Storage Warning: Irritant

Product Information

• Purity: >96%

DETAILS

MP Biomedicals - 02159067

Purity: >96%
Specifically inhibits 12-lipoxygenase and leukotriene biosynthesis.

Apollo Scientific Ltd - OR1525T

An inhibitor of 12-lipoxygenase, leukotriene biosynthesis & release of lysosomal enzymes. It also inhibits cellular calcium-ion uptake, mobilization & adjuvant-induced arthirritis.

Toronto Research Chemicals - B115250

An inhibitor of 12-lipoxygenase, leukotriene biosynthesis and release of lysosomal enzymes. It also inhibits cellular Ca2+ uptake and mobilization and adjuvant-induced arthritis. Baicalein is the flavonoid component of Nepalese and Sino-Japanese crude d

REFERENCES

• Kimura, Y., et.al., Biochem. Biophys. Acta, 922: 278, (1987).
• Ono, K., et al.: Biochem. Biophys. Res. Commun., 160, 982 (1987)
• Abe, K., et al.: Chem. Pharm. Bull., 38, 209 (1990)
• Nadler, J.L., et al.: J. Clin. Invest., 80, 1763 (1987)