3,3,6-trimethyl-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 245698
• Molecular Formular: C15H19N
• Molecular Mass: 213.31806
• Monoisotopic Mass: 213.15174961
• SMILES: c12c([nH]c3c1cc(cc3)C)CCC(C2)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c1CC(C)(C)CCc1[nH]2
• InChI: InChI=1S/C15H19N/c1-10-4-5-13-11(8-10)12-9-15(2,3)7-6-14(12)16-13/h4-5,8,16H,6-7,9H2,1-3H3
• InChIKey: XVLNKVMYFHFYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21219321
• PubChem SID: 164301608
• PubChem CID: 65335335

CALCULATED PROPERTIES

• Acid pKa: 17.445097
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.388843
• LogD (pH = 7.4): 4.388843
• Log P: 4.388843
• Molar Refractivity: 68.7231 cm^3
• Polarizability: 27.576466 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 5.241

Product Information

• Purity: 95%