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

• ChemBase ID: 233626
• Molecular Formular: C17H12ClNO3
• Molecular Mass: 313.73508
• Monoisotopic Mass: 313.05057093
• SMILES: c12C(=O)c3c(C(=O)c1ccc(NC(=O)C(Cl)C)c2)cccc3
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C17H12ClNO3/c1-9(18)17(22)19-10-6-7-13-14(8-10)16(21)12-5-3-2-4-11(12)15(13)20/h2-9H,1H3,(H,19,22)
• InChIKey: RDXXPDAIYCTAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263119
• PubChem SID: 164289536
• PubChem CID: 3770675

CALCULATED PROPERTIES

• Acid pKa: 12.673827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2625244
• LogD (pH = 7.4): 3.2625222
• Log P: 3.2625246
• Molar Refractivity: 85.2611 cm^3
• Polarizability: 31.859528 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%