7-methoxy-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 178379
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1c(cc2c(c1)c1c([nH]2)CCCC1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C13H15NO/c1-15-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h6-8,14H,2-5H2,1H3
• InChIKey: LAOWVRRXCCBHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 2-methoxy-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 7-Methoxy-2,3,4,9-tetrahydro-1H-carbazole; 2,3,4,9-Tetrahydro-7-methoxy-carbazole; NSC 298334; 1,2,3,4-Tetrahydro-7-methoxycarbazole

Database IDs

• CAS Number: 3382-43-2
• PubChem SID: 164234289
• PubChem CID: 326654

CALCULATED PROPERTIES

• Acid pKa: 17.189114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1306844
• LogD (pH = 7.4): 3.1306844
• Log P: 3.1306844
• Molar Refractivity: 61.1214 cm^3
• Polarizability: 24.575102 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - T293885

Byproduct formed during the formation of 1,2,3,4-Tetrahydro-5-methoxycarbazole.

REFERENCES

• Kuehm-Caubere, C., et al.: J. Med. Chem., 40, 1201 (1997)
• Zhao, F., et al.: J. Biochem. Mol. Toxicol., 23, 273 (1997)