N'-[(1Z)-1-amino-2-(2-chlorophenoxy)ethylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53800
• Molecular Formular: C13H18ClN3O3
• Molecular Mass: 299.75332
• Monoisotopic Mass: 299.10366913
• SMILES: N(=C(\COc1c(cccc1)Cl)/N)/NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/COc1ccccc1Cl)\N
• InChI: InChI=1S/C13H18ClN3O3/c1-13(2,3)20-12(18)17-16-11(15)8-19-10-7-5-4-6-9(10)14/h4-7H,8H2,1-3H3,(H2,15,16)(H,17,18)
• InChIKey: KYQBXDZGDMJGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568189
• PubChem SID: 162058563
• PubChem CID: 50998890

CALCULATED PROPERTIES

• Acid pKa: 8.913643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2440977
• LogD (pH = 7.4): 2.2326941
• Log P: 2.2442894
• Molar Refractivity: 75.7071 cm^3
• Polarizability: 29.614552 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+%