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

• ChemBase ID: 813025
• Molecular Formular: C12H10BrNO
• Molecular Mass: 264.1179
• Monoisotopic Mass: 262.99457595
• SMILES: c1c(cc2c(c1)[nH]c1CCC(=O)Cc21)Br
• Canonical SMILES: Brc1cc2c3CC(=O)CCc3[nH]c2cc1
• InChI: InChI=1S/C12H10BrNO/c13-7-1-3-11-9(5-7)10-6-8(15)2-4-12(10)14-11/h1,3,5,14H,2,4,6H2
• InChIKey: DHANUQYJKHUHNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885273-08-5

CALCULATED PROPERTIES

• Acid pKa: 14.492771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8778906
• LogD (pH = 7.4): 2.8778906
• Log P: 2.8778906
• Molar Refractivity: 62.9224 cm^3
• Polarizability: 24.930449 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%