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

• ChemBase ID: 53828
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(C/C(=N/NC(=O)OC(C)(C)C)/N)ccccc1
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/Cc1ccccc1
• InChI: InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-15-11(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15)(H,16,17)
• InChIKey: OFHSGIRZKLLPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568176
• PubChem SID: 162058591
• PubChem CID: 9571566

CALCULATED PROPERTIES

• Acid pKa: 8.969172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9420583
• LogD (pH = 7.4): 1.9469739
• Log P: 1.9576811
• Molar Refractivity: 69.6621 cm^3
• Polarizability: 26.983871 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%