2-[(2-hydroxyethyl)[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethan-1-ol

• ChemBase ID: 128598
• Molecular Formular: C16H16N4O5
• Molecular Mass: 344.32204
• Monoisotopic Mass: 344.11206963
• SMILES: O=[N+]([O-])c1oc(c2nc(N(CCO)CCO)c3c(n2)cccc3)cc1
• Canonical SMILES: OCCN(c1nc(nc2c1cccc2)c1ccc(o1)[N+](=O)[O-])CCO
• InChI: InChI=1S/C16H16N4O5/c21-9-7-19(8-10-22)16-11-3-1-2-4-12(11)17-15(18-16)13-5-6-14(25-13)20(23)24/h1-6,21-22H,7-10H2
• InChIKey: AUEOHSUMWXAPBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)[2-(5-nitrofuran-2-yl)quinazolin-4-yl]amino]ethan-1-ol
• IUPAC Traditional name: nifurquinazole
• Synonyms: Nifurquinazol

Database IDs

• CAS Number: 5055-20-9
• PubChem SID: 162222905
• PubChem CID: 21139
• Chemspider ID: 19878
• KEGG ID: D05164
• Unique Ingredient Identifier: 44E5RRL600
• Wikipedia Title: Nifurquinazol

CALCULATED PROPERTIES

• Acid pKa: 15.275394
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2166717
• LogD (pH = 7.4): 2.2173908
• Log P: 2.2173998
• Molar Refractivity: 100.5072 cm^3
• Polarizability: 34.85457 Å^3
• Polar Surface Area: 128.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Uncontrolled