2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one

• ChemBase ID: 265947
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1[nH]c(=O)cc2c1CCC2
• Canonical SMILES: O=c1[nH]nc2c(c1)CCC2
• InChI: InChI=1S/C7H8N2O/c10-7-4-5-2-1-3-6(5)8-9-7/h4H,1-3H2,(H,9,10)
• InChIKey: HZLVYABRXDPPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
• IUPAC Traditional name: 2H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
• Synonyms: 2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one; 2,5,6,7-tetrahydro-3H-cyclopenta[c]pyridazin-3-one

Database IDs

• CAS Number: 122001-78-9
• MDL Number: MFCD07757617
• PubChem SID: 164321857
• PubChem CID: 5200288

CALCULATED PROPERTIES

• Acid pKa: 11.010054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3354614
• LogD (pH = 7.4): 0.3353684
• Log P: 0.3354628
• Molar Refractivity: 37.6192 cm^3
• Polarizability: 13.875912 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.216

Product Information

• Purity: 95%