N'-[(1Z)-amino(2-chlorophenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53805
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: N(=C(\N)/c1ccccc1Cl)\NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1ccccc1Cl)\N
• InChI: InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-15-10(14)8-6-4-5-7-9(8)13/h4-7H,1-3H3,(H2,14,15)(H,16,17)
• InChIKey: CIJMJRNJNIGRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568187
• PubChem SID: 162058568
• PubChem CID: 50998941

CALCULATED PROPERTIES

• Acid pKa: 8.890741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5810788
• LogD (pH = 7.4): 2.569338
• Log P: 2.5815604
• Molar Refractivity: 70.4155 cm^3
• Polarizability: 27.04759 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%