1,2,4,5,8-pentahydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 108196
• Molecular Formular: C14H8O7
• Molecular Mass: 288.20912
• Monoisotopic Mass: 288.0270026
• SMILES: Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
• Canonical SMILES: Oc1cc(O)c2c(c1O)C(=O)c1c(C2=O)c(O)ccc1O
• InChI: InChI=1S/C14H8O7/c15-4-1-2-5(16)9-8(4)13(20)10-6(17)3-7(18)12(19)11(10)14(9)21/h1-3,15-19H
• InChIKey: LLDSAQJCCUZHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4,5,8-pentahydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,2,4,5,8-pentahydroxyanthracene-9,10-dione
• Synonyms: ALIZARIN CYANIN

Database IDs

• CAS Number: 5413-65-0
• PubChem SID: 162094018
• PubChem CID: 407615

CALCULATED PROPERTIES

• Acid pKa: 7.5821476
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 3.997329
• LogD (pH = 7.4): 3.7826817
• Log P: 4.0008793
• Molar Refractivity: 71.0555 cm^3
• Polarizability: 26.476965 Å^3
• Polar Surface Area: 135.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206439

MP Biomedicals Rare Chemical collection