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

• ChemBase ID: 60802
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: c12c([nH]c3c1cccc3)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H15N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,9,14H,6-8H2,1H3
• InChIKey: RPHFTDJMHACDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204007
• PubChem SID: 162026543
• PubChem CID: 588812

CALCULATED PROPERTIES

• Acid pKa: 17.247461
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5753748
• LogD (pH = 7.4): 3.5753748
• Log P: 3.5753748
• Molar Refractivity: 59.2068 cm^3
• Polarizability: 23.967997 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false