8-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 254441
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12c(c3c([nH]1)ccc(c3)C)cn[nH]c2=O
• Canonical SMILES: Cc1ccc2c(c1)c1cn[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C11H9N3O/c1-6-2-3-9-7(4-6)8-5-12-14-11(15)10(8)13-9/h2-5,13H,1H3,(H,14,15)
• InChIKey: VBWJMUHVGCOFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 8-methyl-3H,5H-pyridazino[4,5-b]indol-4-one
• Synonyms: 8-methyl-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

Database IDs

• MDL Number: MFCD03285075
• PubChem SID: 164310351
• PubChem CID: 948177

CALCULATED PROPERTIES

• Acid pKa: 10.660855
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5220706
• LogD (pH = 7.4): 1.5218644
• Log P: 1.5220734
• Molar Refractivity: 58.1827 cm^3
• Polarizability: 21.964558 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%