3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 129162
• Molecular Formular: C16H10O5
• Molecular Mass: 282.2476
• Monoisotopic Mass: 282.05282342
• SMILES: C1Oc2c(O1)cc(cc2)c1coc2c(c1=O)ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
• InChIKey: KNJNBKINYHZUGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: pseudobaptigenin
• Synonyms: ψ-Baptigenin; Psi-baptigenin; 7-Hydroxy-3',4'-methylenedioxyisoflavone; 7-Hydroxy-3', 4'-methylenedioxyisoflavone; Pseudobaptigenin

Database IDs

• CAS Number: 90-29-9
• PubChem SID: 162223459
• PubChem CID: 5281805
• Wikipedia Title: Pseudobaptigenin

CALCULATED PROPERTIES

• Acid pKa: 6.4778414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6140995
• LogD (pH = 7.4): 1.7105304
• Log P: 2.6572366
• Molar Refractivity: 73.488 cm^3
• Polarizability: 28.35956 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true