calcium 1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798720
• Molecular Formular: C14H8CaO4++
• Molecular Mass: 280.28892
• Monoisotopic Mass: 280.00484972
• SMILES: c1ccc2C(=O)c3ccc(c(c3C(=O)c2c1)O)O.[Ca+2]
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc(c2O)O.[Ca+2]
• InChI: InChI=1S/C14H8O4.Ca/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16;/h1-6,15,18H;/q;+2
• InChIKey: UMNJQOMMHZXJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium 1,2-dihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: calcium alizarin
• Synonyms: 1,2-dihydroxy-9,10-anthracenedione calcium salt (1:1)

Database IDs

• CAS Number: 104074-25-1

CALCULATED PROPERTIES

• Acid pKa: 7.4990964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9572794
• LogD (pH = 7.4): 2.7099679
• Log P: 2.9615755
• Molar Refractivity: 65.1128 cm^3
• Polarizability: 24.523544 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%