6-oxo-1,6-dihydropyridine-3-carbohydrazide

• ChemBase ID: 67296
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1c(ccc(=O)[nH]1)C(=O)NN
• Canonical SMILES: NNC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H7N3O2/c7-9-6(11)4-1-2-5(10)8-3-4/h1-3H,7H2,(H,8,10)(H,9,11)
• InChIKey: CWZHFIGWRBBYJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridine-3-carbohydrazide
• IUPAC Traditional name: 6-oxo-1H-pyridine-3-carbohydrazide
• Synonyms: 6-Oxo-1,6-dihydropyridine-3-carboxylic acid hydrazide

Database IDs

• CAS Number: 134531-63-8
• MDL Number: MFCD10698665
• PubChem SID: 162033032
• PubChem CID: 11051863

CALCULATED PROPERTIES

• Acid pKa: 10.577928
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6526579
• LogD (pH = 7.4): -1.6517724
• Log P: -1.6515025
• Molar Refractivity: 40.3508 cm^3
• Polarizability: 14.480617 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%