8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 197469
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c12oc(=O)c(c(c2ccc(c1CN(C)C)O)C)C
• Canonical SMILES: CN(Cc1c(O)ccc2c1oc(=O)c(c2C)C)C
• InChI: InChI=1S/C14H17NO3/c1-8-9(2)14(17)18-13-10(8)5-6-12(16)11(13)7-15(3)4/h5-6,16H,7H2,1-4H3
• InChIKey: OXVAXZGMGHCGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-7-hydroxy-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164253379
• PubChem CID: 5739919

CALCULATED PROPERTIES

• Acid pKa: 6.5972857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23124495
• LogD (pH = 7.4): 0.7941163
• Log P: 0.79852843
• Molar Refractivity: 70.7113 cm^3
• Polarizability: 27.029175 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