5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine-1-thiol

• ChemBase ID: 253553
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c12c(c(n(c1C)C)C)cnnc2S
• Canonical SMILES: Cn1c(C)c2c(c1C)c(S)nnc2
• InChI: InChI=1S/C9H11N3S/c1-5-7-4-10-11-9(13)8(7)6(2)12(5)3/h4H,1-3H3,(H,11,13)
• InChIKey: WTAGVWQSFFPINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine-1-thiol
• IUPAC Traditional name: 5,6,7-trimethylpyrrolo[3,4-d]pyridazine-1-thiol
• Synonyms: 5,6,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine-1-thiol

Database IDs

• MDL Number: MFCD09040579
• PubChem SID: 164309463
• PubChem CID: 16227893

CALCULATED PROPERTIES

• Acid pKa: 7.9881372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.154268
• LogD (pH = 7.4): 1.0600785
• Log P: 1.1556277
• Molar Refractivity: 58.4928 cm^3
• Polarizability: 22.124508 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.841

Product Information

• Purity: 95%