bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase ID: 185033
• Molecular Formular: C23H25NO9
• Molecular Mass: 459.4459
• Monoisotopic Mass: 459.15293139
• SMILES: c1(c2c3c(cc(c2)C(=O)[O-])COCO3)cc(=O)c2c(o1)cc(cc2)OC.[NH2+](CCO)CCO
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)c1cc(cc2c1OCOC2)C(=O)[O-].OCC[NH2+]CCO
• InChI: InChI=1S/C19H14O7.C4H11NO2/c1-23-12-2-3-13-15(20)7-17(26-16(13)6-12)14-5-10(19(21)22)4-11-8-24-9-25-18(11)14;6-3-1-5-2-4-7/h2-7H,8-9H2,1H3,(H,21,22);5-7H,1-4H2
• InChIKey: AJDRJARKGULQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC Traditional name: bis(2-hydroxyethyl)azanium 8-(7-methoxy-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

Database IDs

• PubChem SID: 164240943
• PubChem CID: 16396162

CALCULATED PROPERTIES

• Acid pKa: 4.1602864
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.7676379
• LogD (pH = 7.4): -0.93610287
• Log P: 2.1239781
• Molar Refractivity: 102.3985 cm^3
• Polarizability: 34.41682 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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