6-bromo-3,3-dimethyl-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 245815
• Molecular Formular: C14H16BrN
• Molecular Mass: 278.18754
• Monoisotopic Mass: 277.04661152
• SMILES: c12c([nH]c3c1cc(cc3)Br)CCC(C2)(C)C
• Canonical SMILES: CC1(C)CCc2c(C1)c1cc(Br)ccc1[nH]2
• InChI: InChI=1S/C14H16BrN/c1-14(2)6-5-13-11(8-14)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,5-6,8H2,1-2H3
• InChIKey: DRDOXCHFYRVURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,3-dimethyl-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 6-bromo-3,3-dimethyl-1,2,4,9-tetrahydrocarbazole
• Synonyms: 6-bromo-3,3-dimethyl-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• MDL Number: MFCD21219377
• PubChem SID: 164301725
• PubChem CID: 65335395

CALCULATED PROPERTIES

• Acid pKa: 17.129408
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.6441746
• LogD (pH = 7.4): 4.6441746
• Log P: 4.6441746
• Molar Refractivity: 71.3047 cm^3
• Polarizability: 28.342411 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.773

Product Information

• Purity: 95%