6-hydroxy-2-[4-(methylamino)phenyl]-4H-chromen-4-one

• ChemBase ID: 173269
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1c(cc2c(c1)oc(cc2=O)c1ccc(cc1)NC)O
• Canonical SMILES: CNc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)O
• InChI: InChI=1S/C16H13NO3/c1-17-11-4-2-10(3-5-11)16-9-14(19)13-8-12(18)6-7-15(13)20-16/h2-9,17-18H,1H3
• InChIKey: WYYNELYHAAEIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-[4-(methylamino)phenyl]-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-[4-(methylamino)phenyl]chromen-4-one
• Synonyms: 4'-Methylamino-6-hydroxyflavone; 6-Hydroxy-2-[4-(methylamino)phenyl]-4H-1-benzopyran-4-one; N-Methylaminogenistein

Database IDs

• CAS Number: 359436-93-4
• PubChem SID: 164229179
• PubChem CID: 3708768

CALCULATED PROPERTIES

• Acid pKa: 9.137149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.121028
• LogD (pH = 7.4): 2.1285667
• Log P: 2.1365979
• Molar Refractivity: 79.1459 cm^3
• Polarizability: 28.847986 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Dioxane; Methanol; Tetrahydrofuran
• Apperance: Yellow Green Solid
• Melting Point: >185°C dec. slowly