2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

• ChemBase ID: 237195
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: n1(nc2c(cc1=O)CNCC2)CC(=O)N1CCCC1.Cl
• Canonical SMILES: O=C(N1CCCC1)Cn1nc2CCNCc2cc1=O.Cl
• InChI: InChI=1S/C13H18N4O2.ClH/c18-12-7-10-8-14-4-3-11(10)15-17(12)9-13(19)16-5-1-2-6-16;/h7,14H,1-6,8-9H2;1H
• InChIKey: LTECSHMKHCJORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• IUPAC Traditional name: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride
• Synonyms: 2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2H,3H,5H,6H,7H,8H-pyrido[4,3-c]pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD22369906
• PubChem SID: 164293105
• PubChem CID: 71755884

CALCULATED PROPERTIES

• Acid pKa: 15.561909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.20763
• LogD (pH = 7.4): -2.735154
• Log P: -1.1702116
• Molar Refractivity: 71.2795 cm^3
• Polarizability: 26.951096 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): -3.121

Product Information

• Purity: 95%