6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 247567
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(cc3)Br
• Canonical SMILES: Brc1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C12H10BrNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,14H,1-3H2
• InChIKey: UZMYPCOHBHVFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-bromo-2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• CAS Number: 59514-18-0
• MDL Number: MFCD00459403
• PubChem SID: 164303477
• PubChem CID: 708529

CALCULATED PROPERTIES

• Acid pKa: 12.265852
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0686402
• LogD (pH = 7.4): 3.0686352
• Log P: 3.0686405
• Molar Refractivity: 62.9135 cm^3
• Polarizability: 24.921543 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.462

Product Information

• Purity: 95%