N'-[(1Z)-amino(phenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53829
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: c1cccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N
• Canonical SMILES: N/C(=N\NC(=O)OC(C)(C)C)/c1ccccc1
• InChI: InChI=1S/C12H17N3O2/c1-12(2,3)17-11(16)15-14-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,13,14)(H,15,16)
• InChIKey: UUWHNGLXDSXTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568253
• PubChem SID: 162058592
• PubChem CID: 9571567

CALCULATED PROPERTIES

• Acid pKa: 8.896915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9718647
• LogD (pH = 7.4): 1.9652793
• Log P: 1.9775157
• Molar Refractivity: 65.6107 cm^3
• Polarizability: 25.133362 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+%