N'-[(1E)-(4-bromo-2-fluorophenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 44143
• Molecular Formular: C12H14BrFN2O2
• Molecular Mass: 317.1541632
• Monoisotopic Mass: 316.02226792
• SMILES: C(=O)(OC(C)(C)C)N/N=C/c1c(cc(cc1)Br)F
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C/c1ccc(cc1F)Br
• InChI: InChI=1S/C12H14BrFN2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)6-10(8)14/h4-7H,1-3H3,(H,16,17)/b15-7+
• InChIKey: UWPLZOFFMZJGKF-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(4-bromo-2-fluorophenyl)methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1E)-(4-bromo-2-fluorophenyl)methylidene]tert-butoxycarbohydrazide
• Synonyms: tert-butyl 2-[(E)-(4-bromo-2-fluorophenyl)methylidene]-1-hydrazinecarboxylate; tert-Butyl 2-[(E)-(4-bromo-2-fluorophenyl)-methylidene]-1-hydrazinecarboxylate

Database IDs

• MDL Number: MFCD12025941
• PubChem SID: 162048906
• PubChem CID: 45588350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.693662
• LogD (pH = 7.4): 3.6934412
• Log P: 3.6936657
• Molar Refractivity: 70.8334 cm^3
• Polarizability: 26.63538 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.633641

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%