1,8-dihydroxy-4-nitro-5-(phenylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798621
• Molecular Formular: C20H12N2O6
• Molecular Mass: 376.31908
• Monoisotopic Mass: 376.06953611
• SMILES: c1(ccc(c2C(=O)c3c(ccc(c3C(=O)c12)O)[N+](=O)[O-])Nc1ccccc1)O
• Canonical SMILES: Oc1ccc(c2c1C(=O)c1c(C2=O)c(ccc1O)[N+](=O)[O-])Nc1ccccc1
• InChI: InChI=1S/C20H12N2O6/c23-13-8-6-11(21-10-4-2-1-3-5-10)15-17(13)20(26)18-14(24)9-7-12(22(27)28)16(18)19(15)25/h1-9,21,23-24H
• InChIKey: DYALWCKAJBVSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dihydroxy-4-nitro-5-(phenylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,8-dihydroxy-4-nitro-5-(phenylamino)anthracene-9,10-dione
• Synonyms: 1,8-dihydroxy-4-phenylamino-5-nitroanthraquinone

Database IDs

• CAS Number: 20241-76-3

CALCULATED PROPERTIES

• Acid pKa: 5.9965515
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.1722927
• LogD (pH = 7.4): 4.8675323
• Log P: 6.2914853
• Molar Refractivity: 99.9195 cm^3
• Polarizability: 37.159462 Å^3
• Polar Surface Area: 129.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%