3-tert-butyl-6-chloro-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 245735
• Molecular Formular: C16H20ClN
• Molecular Mass: 261.7897
• Monoisotopic Mass: 261.12842733
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCC(C2)C(C)(C)C
• Canonical SMILES: CC(C1CCc2c(C1)c1cc(Cl)ccc1[nH]2)(C)C
• InChI: InChI=1S/C16H20ClN/c1-16(2,3)10-4-6-14-12(8-10)13-9-11(17)5-7-15(13)18-14/h5,7,9-10,18H,4,6,8H2,1-3H3
• InChIKey: RZLRQRPFXZFMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-tert-butyl-6-chloro-2,3,4,9-tetrahydro-1H-carbazole
• Synonyms: 3-tert-butyl-6-chloro-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• MDL Number: MFCD12402049
• PubChem SID: 164301645
• PubChem CID: 65335479

CALCULATED PROPERTIES

• Acid pKa: 17.124016
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.2110543
• LogD (pH = 7.4): 5.2110543
• Log P: 5.2110543
• Molar Refractivity: 77.6363 cm^3
• Polarizability: 31.280497 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 6.431

Product Information

• Purity: 95%