2-[4-(dimethylamino)phenyl]-3-hydroxy-4H-chromen-4-one

• ChemBase ID: 211352
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(c(oc2c(c1=O)cccc2)c1ccc(N(C)C)cc1)O
• Canonical SMILES: CN(c1ccc(cc1)c1oc2ccccc2c(=O)c1O)C
• InChI: InChI=1S/C17H15NO3/c1-18(2)12-9-7-11(8-10-12)17-16(20)15(19)13-5-3-4-6-14(13)21-17/h3-10,20H,1-2H3
• InChIKey: BLHYLBIDBHWACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-3-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-3-hydroxychromen-4-one

Database IDs

• PubChem SID: 164267262
• PubChem CID: 624630

CALCULATED PROPERTIES

• Acid pKa: 9.58952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.819836
• LogD (pH = 7.4): 2.8256943
• Log P: 2.8286047
• Molar Refractivity: 83.3672 cm^3
• Polarizability: 30.699774 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds