2-methylquinoline-4-carbohydrazide

• ChemBase ID: 27223
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(C(=O)NN)c2c(nc(c1)C)cccc2
• Canonical SMILES: NNC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C11H11N3O/c1-7-6-9(11(15)14-12)8-4-2-3-5-10(8)13-7/h2-6H,12H2,1H3,(H,14,15)
• InChIKey: FECUFBYEIDSVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylquinoline-4-carbohydrazide
• IUPAC Traditional name: 2-methylquinoline-4-carbohydrazide
• Synonyms: 2-Methylquinoline-4-carbohydrazide; 2-Methyl-quinoline-4-carboxylic acid hydrazide

Database IDs

• CAS Number: 29620-66-4
• MDL Number: MFCD00681068
• PubChem SID: 160990530
• PubChem CID: 456702

CALCULATED PROPERTIES

• Acid pKa: 14.549625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81286204
• LogD (pH = 7.4): 0.8163901
• Log P: 0.8164352
• Molar Refractivity: 58.1333 cm^3
• Polarizability: 22.977394 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.215

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%