methyl 9H-carbazole-3-carboxylate

• ChemBase ID: 304154
• Molecular Formular: C14H11NO2
• Molecular Mass: 225.24264
• Monoisotopic Mass: 225.0789786
• SMILES: c1ccc2c(c1)c1c([nH]2)ccc(c1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3
• InChIKey: LZXXHWWSVRIDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9H-carbazole-3-carboxylate
• IUPAC Traditional name: methyl 9H-carbazole-3-carboxylate
• Synonyms: Methyl 3-carbazolecarboxylate

Database IDs

• CAS Number: 97931-41-4

CALCULATED PROPERTIES

• Acid pKa: 14.369226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0943627
• LogD (pH = 7.4): 3.0943625
• Log P: 3.0943627
• Molar Refractivity: 65.4975 cm^3
• Polarizability: 27.540274 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder