5H-pyridazino[4,5-b]indole-4-thiol

• ChemBase ID: 254111
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: [nH]1c2c(c3c1cccc3)cnnc2S
• Canonical SMILES: Sc1nncc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C10H7N3S/c14-10-9-7(5-11-13-10)6-3-1-2-4-8(6)12-9/h1-5,12H,(H,13,14)
• InChIKey: CGHBJXQQZQJJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-pyridazino[4,5-b]indole-4-thiol
• IUPAC Traditional name: 5H-pyridazino[4,5-b]indole-4-thiol
• Synonyms: 5H-pyridazino[4,5-b]indole-4-thiol

Database IDs

• MDL Number: MFCD01562631
• PubChem SID: 164310021
• PubChem CID: 12472951

CALCULATED PROPERTIES

• Acid pKa: 7.962837
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5295244
• LogD (pH = 7.4): 1.4800729
• Log P: 1.581108
• Molar Refractivity: 59.5019 cm^3
• Polarizability: 24.415598 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%