2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 230855
• Molecular Formular: C15H14ClN5O2
• Molecular Mass: 331.75696
• Monoisotopic Mass: 331.08360239
• SMILES: n1(c2nc3c([nH]2)cccc3)c(=O)c(c(cn1)N1CCOCC1)Cl
• Canonical SMILES: Clc1c(cnn(c1=O)c1nc2c([nH]1)cccc2)N1CCOCC1
• InChI: InChI=1S/C15H14ClN5O2/c16-13-12(20-5-7-23-8-6-20)9-17-21(14(13)22)15-18-10-3-1-2-4-11(10)19-15/h1-4,9H,5-8H2,(H,18,19)
• InChIKey: SQKGUQCANSZREN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(morpholin-4-yl)pyridazin-3-one
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-4-chloro-5-morpholin-4-yl-2H-pyridazin-3-one

Database IDs

• MDL Number: MFCD03965250
• PubChem SID: 164286765
• PubChem CID: 2385961

CALCULATED PROPERTIES

• Acid pKa: 10.877376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6730725
• LogD (pH = 7.4): 1.6729512
• Log P: 1.6730783
• Molar Refractivity: 86.579 cm^3
• Polarizability: 33.307003 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.315

Product Information

• Purity: 95%