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

• ChemBase ID: 229249
• Molecular Formular: C16H10ClNO3
• Molecular Mass: 299.7085
• Monoisotopic Mass: 299.03492087
• SMILES: c12C(=O)c3c(C(=O)c1ccc(c2)NC(=O)CCl)cccc3
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C16H10ClNO3/c17-8-14(19)18-9-5-6-12-13(7-9)16(21)11-4-2-1-3-10(11)15(12)20/h1-7H,8H2,(H,18,19)
• InChIKey: PISCNZOQCXLEAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143210-98-4
• PubChem SID: 164285159
• PubChem CID: 3100887

CALCULATED PROPERTIES

• Acid pKa: 12.7876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6937602
• LogD (pH = 7.4): 2.6937585
• Log P: 2.6937602
• Molar Refractivity: 80.7672 cm^3
• Polarizability: 30.023102 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%