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

• ChemBase ID: 245699
• Molecular Formular: C14H17N
• Molecular Mass: 199.29148
• Monoisotopic Mass: 199.13609955
• SMILES: c12c([nH]c3c1cccc3)CCC(C2)(C)C
• Canonical SMILES: CC1(C)CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H17N/c1-14(2)8-7-13-11(9-14)10-5-3-4-6-12(10)15-13/h3-6,15H,7-9H2,1-2H3
• InChIKey: SYWARFLAJOBABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21188794
• PubChem SID: 164301609
• PubChem CID: 21822884

CALCULATED PROPERTIES

• Acid pKa: 17.216204
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.875422
• LogD (pH = 7.4): 3.875422
• Log P: 3.875422
• Molar Refractivity: 63.6819 cm^3
• Polarizability: 25.814306 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 4.742

Product Information

• Purity: 95%