2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium bromide

• ChemBase ID: 181809
• Molecular Formular: C19H16BrNO6
• Molecular Mass: 434.23744
• Monoisotopic Mass: 433.01609924
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C[NH3+])cc2)c1cc2c(OCCO2)cc1.[Br-]
• Canonical SMILES: [NH3+]CC(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2.[Br-]
• InChI: InChI=1S/C19H15NO6.BrH/c20-9-18(21)26-12-2-3-13-16(8-12)25-10-14(19(13)22)11-1-4-15-17(7-11)24-6-5-23-15;/h1-4,7-8,10H,5-6,9,20H2;1H
• InChIKey: DBANEMHUWOKVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl]oxy}-2-oxoethan-1-aminium bromide
• IUPAC Traditional name: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxy}-2-oxoethanaminium bromide

Database IDs

• PubChem SID: 164237719
• PubChem CID: 52993213

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2886241
• LogD (pH = 7.4): 1.4503125
• Log P: 1.533832
• Molar Refractivity: 102.4825 cm^3
• Polarizability: 35.51173 Å^3
• Polar Surface Area: 98.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds