6-(pyrrolidin-1-yl)pyridazin-3-ol

• ChemBase ID: 114266
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: n1c(N2CCCC2)ccc(n1)O
• Canonical SMILES: Oc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C8H11N3O/c12-8-4-3-7(9-10-8)11-5-1-2-6-11/h3-4H,1-2,5-6H2,(H,10,12)
• InChIKey: NMAPAQUMLIKABV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridazin-3-ol
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridazin-3-ol
• Synonyms: 6-pyrrolidin-1-ylpyridazin-3-ol

Database IDs

• MDL Number: MFCD15194891
• PubChem SID: 162100570
• PubChem CID: 13103526

CALCULATED PROPERTIES

• Acid pKa: 9.132944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1726699
• LogD (pH = 7.4): 1.1670971
• Log P: 1.1749945
• Molar Refractivity: 48.3419 cm^3
• Polarizability: 16.948292 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.861

Product Information

• Purity: 95+%