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

• ChemBase ID: 235230
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: n1n(c(=O)cc2c1CCNC2)CC.Cl
• Canonical SMILES: CCn1nc2CCNCc2cc1=O.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c1-2-12-9(13)5-7-6-10-4-3-8(7)11-12;/h5,10H,2-4,6H2,1H3;1H
• InChIKey: PTGDMJOKPOQHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056383
• PubChem SID: 164291140
• PubChem CID: 71755459

CALCULATED PROPERTIES

• Acid pKa: 16.511135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3750124
• LogD (pH = 7.4): -1.9025364
• Log P: -0.3375939
• Molar Refractivity: 50.7869 cm^3
• Polarizability: 19.076317 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.791

Product Information

• Purity: 95%