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

• ChemBase ID: 53827
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N(=C(\COc1ccccc1)/N)/NC(=O)OC(C)(C)C
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-15-11(14)9-18-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,14,15)(H,16,17)
• InChIKey: NZZIRKJHGWHHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568175
• PubChem SID: 162058590
• PubChem CID: 50998886

CALCULATED PROPERTIES

• Acid pKa: 8.913645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6400528
• LogD (pH = 7.4): 1.6286495
• Log P: 1.6402448
• Molar Refractivity: 70.9023 cm^3
• Polarizability: 27.682198 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+%