1-(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798633
• Molecular Formular: C20H19NO2
• Molecular Mass: 305.37036
• Monoisotopic Mass: 305.14157885
• SMILES: c1ccc2C(=O)c3cccc(c3C(=O)c2c1)NC1CCCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)c2c1cccc2)NC1CCCCC1
• InChI: InChI=1S/C20H19NO2/c22-19-14-9-4-5-10-15(14)20(23)18-16(19)11-6-12-17(18)21-13-7-2-1-3-8-13/h4-6,9-13,21H,1-3,7-8H2
• InChIKey: BWQIGAJDKXZJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-(cyclohexylamino)anthracene-9,10-dione
• Synonyms: 1-(cyclohexylamino)anthracene-9,10-dione

Database IDs

• CAS Number: 71832-19-4

CALCULATED PROPERTIES

• Acid pKa: 17.65005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8402147
• LogD (pH = 7.4): 4.840748
• Log P: 4.8407545
• Molar Refractivity: 92.359 cm^3
• Polarizability: 34.77425 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%