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

• ChemBase ID: 210557
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: c12c(c(c(c(=O)o1)C)C)cc(c(c2C)O)CN(C)C
• Canonical SMILES: CN(Cc1cc2c(c(c1O)C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C15H19NO3/c1-8-9(2)15(18)19-14-10(3)13(17)11(6-12(8)14)7-16(4)5/h6,17H,7H2,1-5H3
• InChIKey: OOLPFAPLHITWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(dimethylamino)methyl]-7-hydroxy-3,4,8-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 6-[(dimethylamino)methyl]-7-hydroxy-3,4,8-trimethylchromen-2-one

Database IDs

• PubChem SID: 164266467
• PubChem CID: 5580043

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.0502334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12712483
• LogD (pH = 7.4): 1.1889665
• Log P: 1.2880075
• Molar Refractivity: 75.7525 cm^3
• Polarizability: 28.795107 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds