N'-[(1Z)-amino(4-methylphenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 53834
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1c(ccc(c1)/C(=N/NC(=O)OC(C)(C)C)/N)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/c1ccc(cc1)C)\N
• InChI: InChI=1S/C13H19N3O2/c1-9-5-7-10(8-6-9)11(14)15-16-12(17)18-13(2,3)4/h5-8H,1-4H3,(H2,14,15)(H,16,17)
• InChIKey: WDMAMVLFOMHSDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568182
• PubChem SID: 162058597
• PubChem CID: 50998868

CALCULATED PROPERTIES

• Acid pKa: 8.897369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4800255
• LogD (pH = 7.4): 2.4785244
• Log P: 2.490937
• Molar Refractivity: 70.6519 cm^3
• Polarizability: 26.89535 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+%