1-amino-2-bromo-4-hydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 797766
• Molecular Formular: C14H8BrNO3
• Molecular Mass: 318.12222
• Monoisotopic Mass: 316.96875512
• SMILES: c1(c(cc(c2C(=O)c3ccccc3C(=O)c12)O)Br)N
• Canonical SMILES: Oc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2
• InChIKey: MSSQDESMUMSQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-bromo-4-hydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-2-bromo-4-hydroxyanthracene-9,10-dione
• Synonyms: 1-Amino-2-bromo-4-hydroxy-anthraquinone

Database IDs

• CAS Number: 116-82-5

CALCULATED PROPERTIES

• Acid pKa: 8.524375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8544629
• LogD (pH = 7.4): 3.8237312
• Log P: 3.8549674
• Molar Refractivity: 75.4551 cm^3
• Polarizability: 27.88559 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%