1-hydroxy-9H-carbazole-3-carbaldehyde

• ChemBase ID: 305802
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: c1ccc2c(c1)c1c([nH]2)c(cc(c1)C=O)O
• Canonical SMILES: O=Cc1cc(O)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-13(10)12(16)6-8/h1-7,14,16H
• InChIKey: OYSFFQUIYNEZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-9H-carbazole-3-carbaldehyde
• IUPAC Traditional name: 1-hydroxy-9H-carbazole-3-carbaldehyde
• Synonyms: 3-Formyl-1-hydroxycarbazole; Demethylmurrayanine

Database IDs

• CAS Number: 123497-84-7

CALCULATED PROPERTIES

• Acid pKa: 8.578624
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4994628
• LogD (pH = 7.4): 2.4721456
• Log P: 2.4998226
• Molar Refractivity: 62.0371 cm^3
• Polarizability: 25.6123 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder