N'-[(1Z)-1-amino-2-(4-methoxyphenyl)ethylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53816
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1c(ccc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)OC
• Canonical SMILES: COc1ccc(cc1)C/C(=N/NC(=O)OC(C)(C)C)/N
• InChI: InChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)17-16-12(15)9-10-5-7-11(19-4)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
• InChIKey: LAXZPUFUTXXDOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-amino-2-(4-methoxyphenyl)ethylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1Z)-1-amino-2-(4-methoxyphenyl)ethylidene]tert-butoxycarbohydrazide
• Synonyms: N'-[1-Amino-2-(4-methoxyphenyl)ethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568184
• PubChem SID: 162058579
• PubChem CID: 50998865

CALCULATED PROPERTIES

• Acid pKa: 8.969225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7831432
• LogD (pH = 7.4): 1.7892643
• Log P: 1.8000098
• Molar Refractivity: 76.1253 cm^3
• Polarizability: 29.514574 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+%