ethyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate

• ChemBase ID: 206227
• Molecular Formular: C19H17NO6
• Molecular Mass: 355.34138
• Monoisotopic Mass: 355.10558727
• SMILES: c12c(c(cc(=O)o1)CNc1c(C(=O)OCC)cccc1)cc(c(c2)O)O
• Canonical SMILES: CCOC(=O)c1ccccc1NCc1cc(=O)oc2c1cc(O)c(c2)O
• InChI: InChI=1S/C19H17NO6/c1-2-25-19(24)12-5-3-4-6-14(12)20-10-11-7-18(23)26-17-9-16(22)15(21)8-13(11)17/h3-9,20-22H,2,10H2,1H3
• InChIKey: KBEJNHGMCFZLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(6,7-dihydroxy-2-oxo-2H-chromen-4-yl)methyl]amino}benzoate
• IUPAC Traditional name: ethyl 2-{[(6,7-dihydroxy-2-oxochromen-4-yl)methyl]amino}benzoate

Database IDs

• PubChem SID: 164262137
• PubChem CID: 5582360

CALCULATED PROPERTIES

• Acid pKa: 7.824561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1676502
• LogD (pH = 7.4): 3.0322077
• Log P: 3.1697383
• Molar Refractivity: 96.3315 cm^3
• Polarizability: 35.789455 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds