1-hydroxy-2-methoxy-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 193622
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2O)OC)cccc3
• Canonical SMILES: COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3
• InChIKey: BYQWRZGQEZAOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-2-methoxy-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: alizarin 2-methyl ether

Database IDs

• PubChem SID: 164249532
• PubChem CID: 80103

CALCULATED PROPERTIES

• Acid pKa: 9.9746475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.107455
• LogD (pH = 7.4): 3.1063247
• Log P: 3.1074696
• Molar Refractivity: 69.5951 cm^3
• Polarizability: 26.431707 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds