3-methyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

• ChemBase ID: 256795
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c12[nH]c3c(c2cccc1C(=O)O)CC(CC3)C
• Canonical SMILES: CC1CCc2c(C1)c1cccc(c1[nH]2)C(=O)O
• InChI: InChI=1S/C14H15NO2/c1-8-5-6-12-11(7-8)9-3-2-4-10(14(16)17)13(9)15-12/h2-4,8,15H,5-7H2,1H3,(H,16,17)
• InChIKey: YDECTAHOPWOBON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06755866
• PubChem SID: 164312705
• PubChem CID: 21239669

CALCULATED PROPERTIES

• Acid pKa: 3.1175618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.87862617
• LogD (pH = 7.4): -0.22589792
• Log P: 3.2329576
• Molar Refractivity: 66.463 cm^3
• Polarizability: 26.186705 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.158

Product Information

• Purity: 95%