7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methyl-2H-chromen-2-one

• ChemBase ID: 224061
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: c12c(c(cc(=O)o1)CN(CCO)C)ccc(c2C)O
• Canonical SMILES: OCCN(Cc1cc(=O)oc2c1ccc(c2C)O)C
• InChI: InChI=1S/C14H17NO4/c1-9-12(17)4-3-11-10(8-15(2)5-6-16)7-13(18)19-14(9)11/h3-4,7,16-17H,5-6,8H2,1-2H3
• InChIKey: ZJQLECZUFUUPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-{[(2-hydroxyethyl)(methyl)amino]methyl}-8-methylchromen-2-one

Database IDs

• PubChem SID: 164279971
• PubChem CID: 7205088

CALCULATED PROPERTIES

• Acid pKa: 8.395904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2794544
• LogD (pH = 7.4): 0.38250837
• Log P: 0.57197624
• Molar Refractivity: 72.6465 cm^3
• Polarizability: 27.592785 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds