2,6-dimethylquinoline-4-carbohydrazide

• ChemBase ID: 27308
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C12H13N3O/c1-7-3-4-11-9(5-7)10(12(16)15-13)6-8(2)14-11/h3-6H,13H2,1-2H3,(H,15,16)
• InChIKey: AJNBKRDYKNEHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylquinoline-4-carbohydrazide
• IUPAC Traditional name: 2,6-dimethylquinoline-4-carbohydrazide
• Synonyms: 2,6-Dimethylquinoline-4-carbohydrazide

Database IDs

• CAS Number: 613656-68-1
• MDL Number: MFCD03420427
• PubChem SID: 160990615
• PubChem CID: 5230061

CALCULATED PROPERTIES

• Acid pKa: 14.676339
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3253924
• LogD (pH = 7.4): 1.3298001
• Log P: 1.3298566
• Molar Refractivity: 63.1745 cm^3
• Polarizability: 24.74212 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false