1-amino-2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 13810
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)ccc(c2N)CO
• Canonical SMILES: OCc1ccc2c(c1N)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C15H11NO3/c16-13-8(7-17)5-6-11-12(13)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,17H,7,16H2
• InChIKey: KDMWWIREEDECOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(hydroxymethyl)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-2-(hydroxymethyl)anthracene-9,10-dione
• Synonyms: 1-Amino-2-hydroxymethylantraquinone

Database IDs

• MDL Number: MFCD00168668
• PubChem SID: 160977117
• PubChem CID: 32208

CALCULATED PROPERTIES

• Acid pKa: 14.701504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9724232
• LogD (pH = 7.4): 1.9724302
• Log P: 1.9724303
• Molar Refractivity: 72.6673 cm^3
• Polarizability: 26.898066 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false