1,2-dihydroxy-3-nitro-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798628
• Molecular Formular: C14H7NO6
• Molecular Mass: 285.20848
• Monoisotopic Mass: 285.02733695
• SMILES: c1(c(c(cc2C(=O)c3ccccc3C(=O)c12)[N+](=O)[O-])O)O
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc([N+](=O)[O-])c(c2O)O
• InChI: InChI=1S/C14H7NO6/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19/h1-5,18-19H
• InChIKey: XZSUEVFAMOKROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroxy-3-nitro-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: alizarine orange
• Synonyms: 1,2-dihydroxy-3-nitroanthraquinone

Database IDs

• CAS Number: 568-93-4

CALCULATED PROPERTIES

• Acid pKa: 5.0320497
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3206913
• LogD (pH = 7.4): 1.0944957
• Log P: 2.9015596
• Molar Refractivity: 71.4333 cm^3
• Polarizability: 26.491396 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%