N'-[(1Z)-1-amino-2-(3,5-dichlorophenoxy)ethylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53811
• Molecular Formular: C13H17Cl2N3O3
• Molecular Mass: 334.19838
• Monoisotopic Mass: 333.06469678
• SMILES: N(=C(\COc1cc(cc(c1)Cl)Cl)/N)/NC(=O)OC(C)(C)C
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/COc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H17Cl2N3O3/c1-13(2,3)21-12(19)18-17-11(16)7-20-10-5-8(14)4-9(15)6-10/h4-6H,7H2,1-3H3,(H2,16,17)(H,18,19)
• InChIKey: BOGCKFVKLWHDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-amino-2-(3,5-dichlorophenoxy)ethylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-amino-2-(3,5-dichlorophenoxy)ethylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-2-(3,5-dichlorophenoxy)ethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568196
• PubChem SID: 162058574
• PubChem CID: 50998930

CALCULATED PROPERTIES

• Acid pKa: 8.913645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8481421
• LogD (pH = 7.4): 2.8367388
• Log P: 2.848334
• Molar Refractivity: 80.5119 cm^3
• Polarizability: 31.538113 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%