N'-[(4-methoxyphenyl)methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 798251
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N(N=Cc1ccc(cc1)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)C=NNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)18-12(16)15-14-9-10-5-7-11(17-4)8-6-10/h5-9H,1-4H3,(H,15,16)
• InChIKey: IWKLCYXLUROGIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(4-methoxyphenyl)methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(4-methoxyphenyl)methylidene]tert-butoxycarbohydrazide
• Synonyms: tert-butyl 2-(4-Methoxybenzylidene)hydrazinecarboxylate

Database IDs

• CAS Number: 150767-00-3

CALCULATED PROPERTIES

• Acid pKa: 10.645433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6244855
• LogD (pH = 7.4): 2.6243205
• Log P: 2.6245399
• Molar Refractivity: 69.4574 cm^3
• Polarizability: 26.521112 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%