9H-pyrido[3,4-b]indole-1-carbaldehyde

• ChemBase ID: 88800
• Molecular Formular: C12H8N2O
• Molecular Mass: 196.20472
• Monoisotopic Mass: 196.06366289
• SMILES: n1c(c2c(cc1)c1ccccc1[nH]2)C=O
• Canonical SMILES: O=Cc1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H8N2O/c15-7-11-12-9(5-6-13-11)8-3-1-2-4-10(8)14-12/h1-7,14H
• InChIKey: CHQBGSRZQLMDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-pyrido[3,4-b]indole-1-carbaldehyde
• IUPAC Traditional name: 9H-pyrido[3,4-b]indole-1-carbaldehyde
• Synonyms: 9H-Beta-carboline-1-carboxaldehyde; 9H-Pyrido[3,4-b]indole-1-carboxaldehyde

Database IDs

• CAS Number: 20127-63-3
• PubChem SID: 162075706
• PubChem CID: 5317375

CALCULATED PROPERTIES

• Acid pKa: 12.057058
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2523682
• LogD (pH = 7.4): 2.26015
• Log P: 2.2602587
• Molar Refractivity: 57.5141 cm^3
• Polarizability: 24.148888 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant