ethyl 2-amino-5-hydroxy-6,11-dioxo-6H,11H-anthra[1,2-b]furan-3-carboxylate

• ChemBase ID: 192388
• Molecular Formular: C19H13NO6
• Molecular Mass: 351.30962
• Monoisotopic Mass: 351.07428714
• SMILES: c12c(C(=O)c3c(C2=O)cccc3)c(cc2c(c(oc12)N)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1c(N)oc2c1cc(O)c1c2C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C19H13NO6/c1-2-25-19(24)12-10-7-11(21)13-14(17(10)26-18(12)20)16(23)9-6-4-3-5-8(9)15(13)22/h3-7,21H,2,20H2,1H3
• InChIKey: DKLWZIJITJLNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-5-hydroxy-6,11-dioxo-6H,11H-anthra[1,2-b]furan-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-5-hydroxy-6,11-dioxoanthra[1,2-b]furan-3-carboxylate

Database IDs

• PubChem SID: 164248298
• PubChem CID: 3145893

CALCULATED PROPERTIES

• Log P: 3.694914
• Acid pKa: 9.021671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6947846
• LogD (pH = 7.4): 3.684745
• Molar Refractivity: 92.7006 cm^3
• Polarizability: 35.724407 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds