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

• ChemBase ID: 182370
• Molecular Formular: C23H25NO9
• Molecular Mass: 459.4459
• Monoisotopic Mass: 459.15293139
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)[O-])cc2)c1cc2c(OCCO2)cc1.[NH2+](CCO)CCO
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2.OCC[NH2+]CCO
• InChI: InChI=1S/C19H14O7.C4H11NO2/c20-18(21)10-25-12-2-3-13-16(8-12)26-9-14(19(13)22)11-1-4-15-17(7-11)24-6-5-23-15;6-3-1-5-2-4-7/h1-4,7-9H,5-6,10H2,(H,20,21);5-7H,1-4H2
• InChIKey: XCOLQZCLPGXSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238280
• PubChem CID: 16395430

CALCULATED PROPERTIES

• Acid pKa: 2.8807049
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.3989532
• LogD (pH = 7.4): -1.3161404
• Log P: 2.1710129
• Molar Refractivity: 100.0825 cm^3
• Polarizability: 34.41232 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