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: 303991
• Molecular Formular: C14H8N2O
• Molecular Mass: 220.22612
• Monoisotopic Mass: 220.06366289
• SMILES: c1ccc2c(c1)c1c3n2c(=O)ccc3ncc1
• Canonical SMILES: O=c1ccc2c3n1c1ccccc1c3ccn2
• InChI: InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H
• InChIKey: ZERVJPYNQLONEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: canthin-6-one
• Synonyms: Canthin-6-one

Database IDs

• CAS Number: 479-43-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8055314
• LogD (pH = 7.4): 1.8127764
• Log P: 1.8128697
• Molar Refractivity: 64.4967 cm^3
• Polarizability: 26.94295 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow needles

Product Information

• Purity: 98.5