2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one

• ChemBase ID: 124952
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: n1[nH]c(=O)cc2c1CCOC2
• Canonical SMILES: C1OCCc2c1cc(=O)[nH]n2
• InChI: InChI=1S/C7H8N2O2/c10-7-3-5-4-11-2-1-6(5)8-9-7/h3H,1-2,4H2,(H,9,10)
• InChIKey: BEWTUQJUCRQZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
• IUPAC Traditional name: 2H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one
• Synonyms: 2H,3H,5H,7H,8H-pyrano[4,3-c]pyridazin-3-one; 7,8-dihydro-2H-pyrano[4,3-c]pyridazin-3(5H)-one

Database IDs

• MDL Number: MFCD16871374
• PubChem SID: 162219305
• PubChem CID: 20691462

CALCULATED PROPERTIES

• Acid pKa: 10.055889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60066074
• LogD (pH = 7.4): -0.6014988
• Log P: -0.60065
• Molar Refractivity: 39.4607 cm^3
• Polarizability: 14.610242 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): -1.756

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds