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

• ChemBase ID: 53833
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1c(ccc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(/Cc1ccc(cc1)C)\N
• InChI: InChI=1S/C14H21N3O2/c1-10-5-7-11(8-6-10)9-12(15)16-17-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
• InChIKey: KSXJNMKMMYHZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568177
• PubChem SID: 162058596
• PubChem CID: 50998867

CALCULATED PROPERTIES

• Acid pKa: 8.969213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4545212
• LogD (pH = 7.4): 2.4603658
• Log P: 2.4711025
• Molar Refractivity: 74.7033 cm^3
• Polarizability: 28.746613 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+%