1-benzyl-2-oxo-1,2-dihydropyridine-3-carbohydrazide

• ChemBase ID: 39598
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c1(c(=O)n(ccc1)Cc1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cccn(c1=O)Cc1ccccc1
• InChI: InChI=1S/C13H13N3O2/c14-15-12(17)11-7-4-8-16(13(11)18)9-10-5-2-1-3-6-10/h1-8H,9,14H2,(H,15,17)
• InChIKey: DYGPKOMOYGMRIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-oxo-1,2-dihydropyridine-3-carbohydrazide
• IUPAC Traditional name: 1-benzyl-2-oxopyridine-3-carbohydrazide
• Synonyms: 1-Benzyl-2-oxo-1,2-dihydro-3-pyridinecarbohydrazide

Database IDs

• MDL Number: MFCD00140469
• PubChem SID: 161002905
• PubChem CID: 2764914

CALCULATED PROPERTIES

• Acid pKa: 12.5239935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4481286
• LogD (pH = 7.4): 0.44882405
• Log P: 0.44883588
• Molar Refractivity: 69.9352 cm^3
• Polarizability: 25.850245 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 114 °C; 110-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%