8-{4-[(ethylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

• ChemBase ID: 227342
• Molecular Formular: C21H19ClN2O5
• Molecular Mass: 414.83896
• Monoisotopic Mass: 414.0982494
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNCC.Cl
• Canonical SMILES: CCNCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl
• InChI: InChI=1S/C21H18N2O5.ClH/c1-3-22-8-12-9-23-11(2)21-13(12)4-16(28-21)15-6-20(24)27-17-7-19-18(5-14(15)17)25-10-26-19;/h4-7,9,22H,3,8,10H2,1-2H3;1H
• InChIKey: HKYOTOCATYBVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[(ethylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride
• IUPAC Traditional name: 8-{4-[(ethylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one hydrochloride

Database IDs

• PubChem SID: 164283252
• PubChem CID: 71754470

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4350942
• LogD (pH = 7.4): -0.3802963
• Log P: 1.7477707
• Molar Refractivity: 110.018 cm^3
• Polarizability: 40.04658 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds