1,2,7-trihydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 110609
• Molecular Formular: C14H8O5
• Molecular Mass: 256.21032
• Monoisotopic Mass: 256.03717336
• SMILES: Oc1cc2c(cc1)C(=O)c1ccc(O)c(O)c1C2=O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)c1c(C2=O)ccc(c1O)O
• InChI: InChI=1S/C14H8O5/c15-6-1-2-7-9(5-6)13(18)11-8(12(7)17)3-4-10(16)14(11)19/h1-5,15-16,19H
• InChIKey: WNHUAWNEKMITEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,7-trihydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: anthrapurpurin
• Synonyms: ANTHRAPURPURIN; 1,2,7-Trihydroxyanthraquinone

Database IDs

• CAS Number: 602-65-3
• PubChem SID: 162096048
• PubChem CID: 1320
• Chemspider ID: 1280
• Wikipedia Title: Anthrapurpurin

CALCULATED PROPERTIES

• Acid pKa: 7.099777
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6472511
• LogD (pH = 7.4): 2.0744798
• Log P: 2.65801
• Molar Refractivity: 67.0937 cm^3
• Polarizability: 25.15823 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215702

MP Biomedicals Rare Chemical collection