2-methyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

• ChemBase ID: 234886
• Molecular Formular: C8H12ClN3O
• Molecular Mass: 201.65338
• Monoisotopic Mass: 201.0668897
• SMILES: n1n(c(=O)cc2c1CCNC2)C.Cl
• Canonical SMILES: Cn1nc2CCNCc2cc1=O.Cl
• InChI: InChI=1S/C8H11N3O.ClH/c1-11-8(12)4-6-5-9-3-2-7(6)10-11;/h4,9H,2-3,5H2,1H3;1H
• InChIKey: NLKSFJQABGMHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-methyl-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• Synonyms: 2-methyl-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD22056331
• PubChem SID: 164290796
• PubChem CID: 71755383

CALCULATED PROPERTIES

• Acid pKa: 16.516481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7318203
• LogD (pH = 7.4): -2.2593446
• Log P: -0.69440186
• Molar Refractivity: 46.0383 cm^3
• Polarizability: 17.239801 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.32

Product Information

• Purity: 95%