1-(6-methylpyridin-2-yl)-1H-imidazole-4-carbohydrazide

• ChemBase ID: 41891
• Molecular Formular: C10H11N5O
• Molecular Mass: 217.22724
• Monoisotopic Mass: 217.09636
• SMILES: c1(ncn(c1)c1nc(ccc1)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1ncn(c1)c1cccc(n1)C
• InChI: InChI=1S/C10H11N5O/c1-7-3-2-4-9(13-7)15-5-8(12-6-15)10(16)14-11/h2-6H,11H2,1H3,(H,14,16)
• InChIKey: BJIKGXYECGTJJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methylpyridin-2-yl)-1H-imidazole-4-carbohydrazide
• IUPAC Traditional name: 1-(6-methylpyridin-2-yl)imidazole-4-carbohydrazide
• Synonyms: 1-(6-Methyl-2-pyridinyl)-1H-imidazole-4-carbohydrazide

Database IDs

• CAS Number: 478063-72-8
• MDL Number: MFCD02083045
• PubChem SID: 162046654
• PubChem CID: 1481313

CALCULATED PROPERTIES

• Acid pKa: 13.720681
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23795255
• LogD (pH = 7.4): -0.14571092
• Log P: -0.1444
• Molar Refractivity: 69.945 cm^3
• Polarizability: 21.904974 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184 °C; 182-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%