1-amino-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 119610
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2N)C(=O)O)cccc3
• Canonical SMILES: O=C1c2ccccc2C(=O)c2c1c(N)c(cc2)C(=O)O
• InChI: InChI=1S/C15H9NO4/c16-12-10(15(19)20)6-5-9-11(12)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2,(H,19,20)
• InChIKey: MMKNBFSDCOALQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 1-amino-9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: 1-amino-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Database IDs

• CAS Number: 82-24-6
• MDL Number: MFCD00091959
• PubChem SID: 162107839
• PubChem CID: 6701

CALCULATED PROPERTIES

• Acid pKa: 4.214791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7403497
• LogD (pH = 7.4): 0.022422776
• Log P: 3.047363
• Molar Refractivity: 73.1076 cm^3
• Polarizability: 26.793638 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11 - 13°C
• Hydrophobicity(logP): 1.894

Product Information

• Purity: 95%