4-chloro-2-(3-chlorophenyl)-5-[(2-hydroxyethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase ID: 40248
• Molecular Formular: C12H11Cl2N3O2
• Molecular Mass: 300.14064
• Monoisotopic Mass: 299.02283197
• SMILES: c1(=O)n(ncc(c1Cl)NCCO)c1cc(Cl)ccc1
• Canonical SMILES: OCCNc1cnn(c(=O)c1Cl)c1cccc(c1)Cl
• InChI: InChI=1S/C12H11Cl2N3O2/c13-8-2-1-3-9(6-8)17-12(19)11(14)10(7-16-17)15-4-5-18/h1-3,6-7,15,18H,4-5H2
• InChIKey: ZGIUTBRFBQRNEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3-chlorophenyl)-5-[(2-hydroxyethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-2-(3-chlorophenyl)-5-[(2-hydroxyethyl)amino]pyridazin-3-one
• Synonyms: 4-chloro-2-(3-chlorophenyl)-5-[(2-hydroxyethyl)amino]-3(2H)-pyridazinone; 4-Chloro-2-(3-chlorophenyl)-5-[(2-hydroxyethyl)-amino]-3(2H)-pyridazinone

Database IDs

• MDL Number: MFCD00793818
• PubChem SID: 162045011
• PubChem CID: 2769271

CALCULATED PROPERTIES

• Acid pKa: 15.588269
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4519652
• LogD (pH = 7.4): 1.4519652
• Log P: 1.4519652
• Molar Refractivity: 74.9231 cm^3
• Polarizability: 27.907614 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%