3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one

• ChemBase ID: 304431
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: c1ccc2c(c1)c1c3n2c(=O)c(c(c3ncc1)OC)O
• Canonical SMILES: COc1c(O)c(=O)n2c3c1nccc3c1c2cccc1
• InChI: InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3
• InChIKey: PGFKZUOYIFDMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• IUPAC Traditional name: 3-hydroxy-4-methoxy-1,6-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-2-one
• Synonyms: Nigakinone; 5-Hydroxy-4-methoxycanthin-6-one

Database IDs

• CAS Number: 18110-86-6

CALCULATED PROPERTIES

• Acid pKa: 5.5992694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8226672
• LogD (pH = 7.4): -0.7226811
• Log P: 1.077515
• Molar Refractivity: 73.1827 cm^3
• Polarizability: 29.997393 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0