8-methyl-3H,4H,5H-pyridazino[4,5-b]indole-4-thione

• ChemBase ID: 254522
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: c12c(c3c([nH]1)ccc(c3)C)cn[nH]c2=S
• Canonical SMILES: Cc1ccc2c(c1)c1cn[nH]c(=S)c1[nH]2
• InChI: InChI=1S/C11H9N3S/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: WMEXODGJQDLZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863290
• PubChem SID: 164310432
• PubChem CID: 25524476

CALCULATED PROPERTIES

• Acid pKa: 12.071931
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.41193
• LogD (pH = 7.4): 2.4119346
• Log P: 2.411943
• Molar Refractivity: 66.1736 cm^3
• Polarizability: 25.38927 Å^3
• Polar Surface Area: 40.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%