N'-[(1E)-[4-(pyridin-2-yl)phenyl]methylidene](tert-butoxy)carbohydrazide

• ChemBase ID: 162642
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: C(OC(=O)N/N=C/c1ccc(cc1)c1ncccc1)(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C/c1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-17(2,3)22-16(21)20-19-12-13-7-9-14(10-8-13)15-6-4-5-11-18-15/h4-12H,1-3H3,(H,20,21)/b19-12+
• InChIKey: PIYYEQIVVRRORO-XDHOZWIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-[4-(pyridin-2-yl)phenyl]methylidene](tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-[(1E)-[4-(pyridin-2-yl)phenyl]methylidene]tert-butoxycarbohydrazide
• Synonyms: [[4-(2-Pyridinyl)phenyl]methylene]hydrazinecarboxylic Acid 1,1-Dimethylethyl Ester; N-1-Boc-N-2-[4-(2-pyridinyl)benzylidene]hydrazone

Database IDs

• CAS Number: 198904-84-6
• PubChem SID: 162256777
• PubChem CID: 9904297

CALCULATED PROPERTIES

• Acid pKa: 10.645034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5671694
• LogD (pH = 7.4): 3.5969977
• Log P: 3.5976143
• Molar Refractivity: 85.6015 cm^3
• Polarizability: 34.05468 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid