8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

• ChemBase ID: 241103
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12[nH]c3c(c1CCCC2N)cccc3C
• Canonical SMILES: NC1CCCc2c1[nH]c1c2cccc1C
• InChI: InChI=1S/C13H16N2/c1-8-4-2-5-9-10-6-3-7-11(14)13(10)15-12(8)9/h2,4-5,11,15H,3,6-7,14H2,1H3
• InChIKey: YNOFAAWFCCAYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• IUPAC Traditional name: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
• Synonyms: 8-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine

Database IDs

• MDL Number: MFCD11168348
• PubChem SID: 164297013
• PubChem CID: 43209120

CALCULATED PROPERTIES

• Acid pKa: 16.866774
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.35093093
• LogD (pH = 7.4): 0.70397407
• Log P: 2.6199918
• Molar Refractivity: 62.7184 cm^3
• Polarizability: 25.4768 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.556

Product Information

• Purity: 95%