3-ethyl-6-methyl-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 245700
• Molecular Formular: C15H19N
• Molecular Mass: 213.31806
• Monoisotopic Mass: 213.15174961
• SMILES: c12c([nH]c3c1cc(cc3)C)CCC(C2)CC
• Canonical SMILES: CCC1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C15H19N/c1-3-11-5-7-15-13(9-11)12-8-10(2)4-6-14(12)16-15/h4,6,8,11,16H,3,5,7,9H2,1-2H3
• InChIKey: TXAAOOSUXGCTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21219315
• PubChem SID: 164301610
• PubChem CID: 65335075

CALCULATED PROPERTIES

• Acid pKa: 17.473549
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.533365
• LogD (pH = 7.4): 4.533365
• Log P: 4.533365
• Molar Refractivity: 68.849 cm^3
• Polarizability: 27.576576 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 5.251

Product Information

• Purity: 95%