2-chloro-N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)propanamide

• ChemBase ID: 229301
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: c12C(=O)c3c(C(=O)c1cccc2NC(=O)C(Cl)C)cccc3
• Canonical SMILES: CC(C(=O)Nc1cccc2c1C(=O)c1c(C2=O)cccc1)Cl
• InChI: InChI=1S/C17H12ClNO3/c1-9(18)17(22)19-13-8-4-7-12-14(13)16(21)11-6-3-2-5-10(11)15(12)20/h2-9H,1H3,(H,19,22)
• InChIKey: JRHZXAKCQLYIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(9,10-dioxo-9,10-dihydroanthracen-1-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(9,10-dioxoanthracen-1-yl)propanamide
• Synonyms: 2-Chloro-N-(9,10-dioxo-9,10-dihydro-anthracen-1-yl)-propionamide

Database IDs

• MDL Number: MFCD03152316
• PubChem SID: 164285211
• PubChem CID: 4988955

CALCULATED PROPERTIES

• Acid pKa: 11.998659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9125245
• LogD (pH = 7.4): 3.9125142
• Log P: 3.9125245
• Molar Refractivity: 85.2611 cm^3
• Polarizability: 31.860996 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.202

Product Information

• Purity: 95%