7-bromo-1,2,3,4,9,10-hexahydroacridin-9-one

• ChemBase ID: 14522
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: c12c([nH]c3c(c1=O)CCCC3)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)c1c([nH]2)CCCC1
• InChI: InChI=1S/C13H12BrNO/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h5-7H,1-4H2,(H,15,16)
• InChIKey: CYNGWEJDWSSTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1,2,3,4,9,10-hexahydroacridin-9-one
• IUPAC Traditional name: 2-bromo-6,7,8,10-tetrahydro-5H-acridin-9-one
• Synonyms: 7-Bromo-1,3,4,10-tetrahydro-2H-acridin-9-one

Database IDs

• MDL Number: MFCD02737904
• PubChem SID: 160977829
• PubChem CID: 655308

CALCULATED PROPERTIES

• Acid pKa: 11.808188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8196707
• LogD (pH = 7.4): 3.8196547
• Log P: 3.819671
• Molar Refractivity: 70.1405 cm^3
• Polarizability: 25.462378 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false