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

• ChemBase ID: 245701
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: [nH]1c2c(c3c1ccc(c3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C13H15NO/c1-15-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h6-8,14H,2-5H2,1H3
• InChIKey: LJUKCUCBMZNDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-methoxy-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-methoxy-2,3,4,9-tetrahydro-1H-carbazole

Database IDs

• MDL Number: MFCD06662245
• PubChem SID: 164301611
• PubChem CID: 10798130

CALCULATED PROPERTIES

• Acid pKa: 17.551584
• 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: 24.575346 Å^3
• Polar Surface Area: 25.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.725

Product Information

• Purity: 95%