6-(5-chlorothiophen-2-yl)pyridazin-3-ol

• ChemBase ID: 114210
• Molecular Formular: C8H5ClN2OS
• Molecular Mass: 212.6561
• Monoisotopic Mass: 211.98111147
• SMILES: c1(sc(cc1)Cl)c1nnc(cc1)O
• Canonical SMILES: Oc1ccc(nn1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H5ClN2OS/c9-7-3-2-6(13-7)5-1-4-8(12)11-10-5/h1-4H,(H,11,12)
• InChIKey: CCUDPJRJYMOUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-chlorothiophen-2-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(5-chlorothiophen-2-yl)pyridazin-3-ol
• Synonyms: 6-(5-chloro-2-thienyl)pyridazin-3-ol

Database IDs

• MDL Number: MFCD16652693
• PubChem SID: 162099296
• PubChem CID: 12698886

CALCULATED PROPERTIES

• Acid pKa: 8.137712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6459732
• LogD (pH = 7.4): 2.5751164
• Log P: 2.64696
• Molar Refractivity: 51.6776 cm^3
• Polarizability: 20.718801 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.4

Product Information

• Purity: 95+%