4-chloro-2-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one hydrochloride

• ChemBase ID: 250605
• Molecular Formular: C14H16Cl2N4O
• Molecular Mass: 327.20904
• Monoisotopic Mass: 326.07011651
• SMILES: c1(c(=O)n(ncc1N1CCNCC1)c1ccccc1)Cl.Cl
• Canonical SMILES: Clc1c(cnn(c1=O)c1ccccc1)N1CCNCC1.Cl
• InChI: InChI=1S/C14H15ClN4O.ClH/c15-13-12(18-8-6-16-7-9-18)10-17-19(14(13)20)11-4-2-1-3-5-11;/h1-5,10,16H,6-9H2;1H
• InChIKey: BXHWRHKRDZFCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one hydrochloride
• IUPAC Traditional name: 4-chloro-2-phenyl-5-(piperazin-1-yl)pyridazin-3-one hydrochloride
• Synonyms: 4-chloro-2-phenyl-5-piperazin-1-ylpyridazin-3(2H)-one hydrochloride

Database IDs

• MDL Number: MFCD07837311
• PubChem SID: 164306515
• PubChem CID: 16258768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6400003
• LogD (pH = 7.4): -0.14936534
• Log P: 1.3851422
• Molar Refractivity: 79.8761 cm^3
• Polarizability: 29.79831 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308 - 310°C
• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%
• Salt Data: HCl