1-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde

• ChemBase ID: 305813
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: c1(ccc2c(c1)c1c([nH]2)c(cc(c1)C=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)c1cc(C=O)cc(c1[nH]2)O
• InChI: InChI=1S/C14H11NO3/c1-18-9-2-3-12-10(6-9)11-4-8(7-16)5-13(17)14(11)15-12/h2-7,15,17H,1H3
• InChIKey: AMRVXYRVPBLMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde
• IUPAC Traditional name: 1-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde
• Synonyms: Clausine I

Database IDs

• CAS Number: 182261-94-5

CALCULATED PROPERTIES

• Acid pKa: 8.942959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.341996
• LogD (pH = 7.4): 2.329965
• Log P: 2.3421514
• Molar Refractivity: 68.5003 cm^3
• Polarizability: 28.081879 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder