N'-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazide

• ChemBase ID: 796868
• Molecular Formular: C12H21N5O3
• Molecular Mass: 283.32684
• Monoisotopic Mass: 283.16443956
• SMILES: N(Nc1nnc(cc1)N(CC(C)O)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)NNc1ccc(nn1)N(CC(O)C)CC
• InChI: InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)
• InChIKey: QLTVVOATEHFXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazide
• IUPAC Traditional name: cadralazine
• Synonyms: Ethyl 2-(6-(ethyl(2-hydroxypropyl)aMino)pyridazin-3-yl)hydrazinecarboxylate

Database IDs

• CAS Number: 64241-34-5

CALCULATED PROPERTIES

• Acid pKa: 12.960488
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2276211
• LogD (pH = 7.4): 1.23077
• Log P: 1.2308114
• Molar Refractivity: 78.7404 cm^3
• Polarizability: 28.158047 Å^3
• Polar Surface Area: 99.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%