N'-[(1Z)-amino(3-chloro-4-fluorophenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53798
• Molecular Formular: C12H15ClFN3O2
• Molecular Mass: 287.7178032
• Monoisotopic Mass: 287.08368264
• SMILES: N(/N=C(/c1ccc(c(c1)Cl)F)\N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1ccc(c(c1)Cl)F)\N
• InChI: InChI=1S/C12H15ClFN3O2/c1-12(2,3)19-11(18)17-16-10(15)7-4-5-9(14)8(13)6-7/h4-6H,1-3H3,(H2,15,16)(H,17,18)
• InChIKey: XGMDPPBDZZUZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-amino(3-chloro-4-fluorophenyl)methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-amino(3-chloro-4-fluorophenyl)methylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-1-(3-chloro-4-fluorophenyl)methylidene ]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568190
• PubChem SID: 162058561
• PubChem CID: 50998939

CALCULATED PROPERTIES

• Acid pKa: 8.896515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7215805
• LogD (pH = 7.4): 2.7121208
• Log P: 2.7242622
• Molar Refractivity: 70.6319 cm^3
• Polarizability: 26.817318 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+%