bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 184826
• Molecular Formular: C24H27NO9
• Molecular Mass: 473.47248
• Monoisotopic Mass: 473.16858145
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)[O-])cc2)c1cc2c(OCCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C.OCC[NH2+]CCO
• InChI: InChI=1S/C20H16O7.C4H11NO2/c1-11-19(12-2-5-15-17(8-12)25-7-6-24-15)20(23)14-4-3-13(9-16(14)27-11)26-10-18(21)22;6-3-1-5-2-4-7/h2-5,8-9H,6-7,10H2,1H3,(H,21,22);5-7H,1-4H2
• InChIKey: ARXFJFCYUKLIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164240736
• PubChem CID: 16396093

CALCULATED PROPERTIES

• Acid pKa: 3.0026286
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.087094374
• LogD (pH = 7.4): -1.1011935
• Log P: 2.3730857
• Molar Refractivity: 105.9016 cm^3
• Polarizability: 36.24209 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: bis(2-hydroxyethyl)ammonium
• Classification: Derivatives & analogs of Natural Compounds