2,8-dihydroxy-9H-carbazole-3-carbaldehyde

• ChemBase ID: 305798
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1cc(c2c(c1)c1c([nH]2)cc(c(c1)C=O)O)O
• Canonical SMILES: O=Cc1cc2c(cc1O)[nH]c1c2cccc1O
• InChI: InChI=1S/C13H9NO3/c15-6-7-4-9-8-2-1-3-11(16)13(8)14-10(9)5-12(7)17/h1-6,14,16-17H
• InChIKey: IGPNSSMZXGKMGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dihydroxy-9H-carbazole-3-carbaldehyde
• IUPAC Traditional name: 2,8-dihydroxy-9H-carbazole-3-carbaldehyde
• Synonyms: Clauszoline M

Database IDs

• CAS Number: 187110-72-1

CALCULATED PROPERTIES

• Acid pKa: 8.415834
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8457341
• LogD (pH = 7.4): 2.8064294
• Log P: 2.8462574
• Molar Refractivity: 64.018 cm^3
• Polarizability: 26.16258 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder