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

• ChemBase ID: 245703
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCC(C2)C
• Canonical SMILES: COc1ccc2c(c1)c1CC(C)CCc1[nH]2
• InChI: InChI=1S/C14H17NO/c1-9-3-5-13-11(7-9)12-8-10(16-2)4-6-14(12)15-13/h4,6,8-9,15H,3,5,7H2,1-2H3
• InChIKey: FZDFKOCDPZVWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21219393
• PubChem SID: 164301613
• PubChem CID: 14225079

CALCULATED PROPERTIES

• Acid pKa: 17.520285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4177034
• LogD (pH = 7.4): 3.4177034
• Log P: 3.4177036
• Molar Refractivity: 65.67 cm^3
• Polarizability: 26.422178 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): 4.244

Product Information

• Purity: 95%