5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-ol

• ChemBase ID: 276539
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: n1nc(cc2c1CCNC2)O
• Canonical SMILES: Oc1cc2CNCCc2nn1
• InChI: InChI=1S/C7H9N3O/c11-7-3-5-4-8-2-1-6(5)9-10-7/h3,8H,1-2,4H2,(H,10,11)
• InChIKey: IIIDPTXDTHOYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-ol
• IUPAC Traditional name: 5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-ol
• Synonyms: 5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-ol

Database IDs

• MDL Number: MFCD08443823
• PubChem SID: 164332449
• PubChem CID: 12582762

CALCULATED PROPERTIES

• Acid pKa: 8.123002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.837644
• LogD (pH = 7.4): -1.1198093
• Log P: -0.82065386
• Molar Refractivity: 42.0386 cm^3
• Polarizability: 15.410735 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.365

Product Information

• Purity: 95%