6-phenyl-2-(pyrrolidin-2-ylmethyl)-2,3-dihydropyridazin-3-one hydrochloride

• ChemBase ID: 62507
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC1NCCC1.Cl
• Canonical SMILES: O=c1ccc(nn1CC1CCCN1)c1ccccc1.Cl
• InChI: InChI=1S/C15H17N3O.ClH/c19-15-9-8-14(12-5-2-1-3-6-12)17-18(15)11-13-7-4-10-16-13;/h1-3,5-6,8-9,13,16H,4,7,10-11H2;1H
• InChIKey: XGWQTDQABUYHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-(pyrrolidin-2-ylmethyl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 6-phenyl-2-(pyrrolidin-2-ylmethyl)pyridazin-3-one hydrochloride
• Synonyms: 6-Phenyl-2-pyrrolidin-2-ylmethyl-2H-pyridazin-3-one hydrochloride

Database IDs

• MDL Number: MFCD16621937
• PubChem SID: 162028246
• PubChem CID: 71298742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5384055
• LogD (pH = 7.4): -0.90119195
• Log P: 1.6847198
• Molar Refractivity: 75.5357 cm^3
• Polarizability: 28.653616 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false