6-(2-chloroacetyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

• ChemBase ID: 249741
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: N12C(=O)Cc3c1c(cc(c3)C(=O)CCl)CCC2
• Canonical SMILES: ClCC(=O)c1cc2CCCN3c2c(c1)CC3=O
• InChI: InChI=1S/C13H12ClNO2/c14-7-11(16)9-4-8-2-1-3-15-12(17)6-10(5-9)13(8)15/h4-5H,1-3,6-7H2
• InChIKey: KRFPREPGGHPLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroacetyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• IUPAC Traditional name: 6-(2-chloroacetyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7-trien-2-one
• Synonyms: 8-(chloroacetyl)-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-2(1H)-one

Database IDs

• MDL Number: MFCD07324819
• PubChem SID: 164305651
• PubChem CID: 4962642

CALCULATED PROPERTIES

• Acid pKa: 12.913821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5155647
• LogD (pH = 7.4): 1.5155634
• Log P: 1.5155648
• Molar Refractivity: 65.7674 cm^3
• Polarizability: 24.854876 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%