N'-{[4-(pyridin-2-yl)phenyl]methyl}(tert-butoxy)carbohydrazide

• ChemBase ID: 162641
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(OC(=O)NNCc1ccc(cc1)c1ncccc1)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNCc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C17H21N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-11,19H,12H2,1-3H3,(H,20,21)
• InChIKey: GIMJTKJSKPENNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[4-(pyridin-2-yl)phenyl]methyl}(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-{[4-(pyridin-2-yl)phenyl]methyl}tert-butoxycarbohydrazide
• Synonyms: 2-[[4-(2-Pyridinyl)phenyl]methyl]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester; N-1-Boc-N-2-[4-(pyridin-2-yl)benzylidene]hydrazine; 1-Boc-2-[4-(2-pyridinyl)benzylidene]hydrazine; tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate

Database IDs

• CAS Number: 198904-85-7
• PubChem SID: 162256776
• PubChem CID: 9796325

CALCULATED PROPERTIES

• Acid pKa: 12.608129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0749307
• LogD (pH = 7.4): 3.1095767
• Log P: 3.1100392
• Molar Refractivity: 95.9266 cm^3
• Polarizability: 34.768085 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B665200

An intermediate for the preparation of antiviral protease inhibitors.

REFERENCES

• Fassler, A., et al.: J. Med. Chem., 39, 3203 (1996)
• Bold, G., et al.: J. Med. Chem., 41, 3387 (1998).