8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one

• ChemBase ID: 190200
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c12c(c3c(oc1=O)cc(c(c3)O)CN(C)C)CCCN2
• Canonical SMILES: CN(Cc1cc2oc(=O)c3c(c2cc1O)CCCN3)C
• InChI: InChI=1S/C15H18N2O3/c1-17(2)8-9-6-13-11(7-12(9)18)10-4-3-5-16-14(10)15(19)20-13/h6-7,16,18H,3-5,8H2,1-2H3
• InChIKey: MIEZLWPYHYOCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H,5H-chromeno[3,4-b]pyridin-5-one
• IUPAC Traditional name: 8-[(dimethylamino)methyl]-9-hydroxy-1H,2H,3H,4H-chromeno[3,4-b]pyridin-5-one

Database IDs

• PubChem SID: 164246110
• PubChem CID: 750076

CALCULATED PROPERTIES

• Acid pKa: 8.027329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7554976
• LogD (pH = 7.4): -0.1067114
• Log P: 0.38311636
• Molar Refractivity: 77.6231 cm^3
• Polarizability: 29.282661 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds