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

• ChemBase ID: 101888
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: [nH]1c2c(c3c1ccc(c3)C)CCCC2
• 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/h6-8,14H,2-5H2,1H3
• InChIKey: BMBRPEXJJPILQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17177-17-2
• MDL Number: MFCD00086178
• PubChem SID: 162088407
• PubChem CID: 266109

CALCULATED PROPERTIES

• Acid pKa: 17.50765
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8017771
• LogD (pH = 7.4): 3.8017771
• Log P: 3.8017771
• Molar Refractivity: 59.6994 cm^3
• Polarizability: 23.883554 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%