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

• ChemBase ID: 40472
• Molecular Formular: C14H16ClN3O3
• Molecular Mass: 309.74814
• Monoisotopic Mass: 309.08801907
• SMILES: c1(c(=O)n(ncc1N(CCO)C)c1ccc(cc1)OC)Cl
• Canonical SMILES: OCCN(c1cnn(c(=O)c1Cl)c1ccc(cc1)OC)C
• InChI: InChI=1S/C14H16ClN3O3/c1-17(7-8-19)12-9-16-18(14(20)13(12)15)10-3-5-11(21-2)6-4-10/h3-6,9,19H,7-8H2,1-2H3
• InChIKey: LRJCDJPRVJYJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00793824
• PubChem SID: 162045235
• PubChem CID: 2763513

CALCULATED PROPERTIES

• Acid pKa: 15.579678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0732325
• LogD (pH = 7.4): 1.0732964
• Log P: 1.0732973
• Molar Refractivity: 81.8762 cm^3
• Polarizability: 30.350088 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164 °C; 162-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%