7-bromo-5-methyl-1H,2H,3H,4H,9H-cyclopenta[b]quinolin-9-one

• ChemBase ID: 249111
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: c12c(=O)c3c([nH]c1c(cc(c2)Br)C)CCC3
• Canonical SMILES: Brc1cc(C)c2c(c1)c(=O)c1c([nH]2)CCC1
• InChI: InChI=1S/C13H12BrNO/c1-7-5-8(14)6-10-12(7)15-11-4-2-3-9(11)13(10)16/h5-6H,2-4H2,1H3,(H,15,16)
• InChIKey: KVXUYXLAXIFAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-methyl-1H,2H,3H,4H,9H-cyclopenta[b]quinolin-9-one
• IUPAC Traditional name: 7-bromo-5-methyl-1H,2H,3H,4H-cyclopenta[b]quinolin-9-one
• Synonyms: 7-bromo-5-methyl-1H,2H,3H,4H,9H-cyclopenta[b]quinolin-9-one

Database IDs

• MDL Number: MFCD14653704
• PubChem SID: 164305021
• PubChem CID: 61381804

CALCULATED PROPERTIES

• Acid pKa: 11.796987
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8885233
• LogD (pH = 7.4): 3.8885071
• Log P: 3.8885236
• Molar Refractivity: 70.5807 cm^3
• Polarizability: 25.390314 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.716

Product Information

• Purity: 95%