2-hydroxyethan-1-aminium 8-(6-chloro-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

• ChemBase ID: 188314
• Molecular Formular: C20H18ClNO7
• Molecular Mass: 419.81242
• Monoisotopic Mass: 419.0771796
• SMILES: c1(c2c3c(cc(c2)C(=O)[O-])COCO3)cc(=O)c2c(o1)ccc(c2)Cl.[NH3+]CCO
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc(o2)c1cc(cc2c1OCOC2)C(=O)[O-].OCC[NH3+]
• InChI: InChI=1S/C18H11ClO6.C2H7NO/c19-11-1-2-15-12(5-11)14(20)6-16(25-15)13-4-9(18(21)22)3-10-7-23-8-24-17(10)13;3-1-2-4/h1-6H,7-8H2,(H,21,22);4H,1-3H2
• InChIKey: ZKQONVYGEANBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethan-1-aminium 8-(6-chloro-4-oxo-4H-chromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate
• IUPAC Traditional name: ethanolaminium cation 8-(6-chloro-4-oxochromen-2-yl)-2,4-dihydro-1,3-benzodioxine-6-carboxylate

Database IDs

• PubChem SID: 164244224
• PubChem CID: 16238143

CALCULATED PROPERTIES

• Acid pKa: 4.160288
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5293553
• LogD (pH = 7.4): -0.17438589
• Log P: 2.8856943
• Molar Refractivity: 100.7401 cm^3
• Polarizability: 33.792023 Å^3
• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2-hydroxyethanaminium
• Classification: Rare Derivatives of Natural Compounds