N'-[(1Z)-amino(4-chlorophenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53806
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1c(ccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N)Cl
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/c1ccc(cc1)Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-15-10(14)8-4-6-9(13)7-5-8/h4-7H,1-3H3,(H2,14,15)(H,16,17)
• InChIKey: NZDOTNQVDIKXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-amino(4-chlorophenyl)methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-amino(4-chlorophenyl)methylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-1-(4-chlorophenyl)methylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568197
• PubChem SID: 162058569
• PubChem CID: 50998884

CALCULATED PROPERTIES

• Acid pKa: 8.896829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5776145
• LogD (pH = 7.4): 2.5693824
• Log P: 2.5815604
• Molar Refractivity: 70.4155 cm^3
• Polarizability: 27.036081 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+%