1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carbohydrazide

• ChemBase ID: 230476
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1c(n(c2c1cc(C(=O)NN)cc2)CC)C
• Canonical SMILES: NNC(=O)c1ccc2c(c1)nc(n2CC)C
• InChI: InChI=1S/C11H14N4O/c1-3-15-7(2)13-9-6-8(11(16)14-12)4-5-10(9)15/h4-6H,3,12H2,1-2H3,(H,14,16)
• InChIKey: VAXLBFJUHDUIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methyl-1H-1,3-benzodiazole-5-carbohydrazide
• IUPAC Traditional name: 1-ethyl-2-methyl-1,3-benzodiazole-5-carbohydrazide
• Synonyms: 1-Ethyl-2-methyl-1H-benzoimidazole-5-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD03147219
• PubChem SID: 164286386
• PubChem CID: 2435413

CALCULATED PROPERTIES

• Acid pKa: 14.111454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32260427
• LogD (pH = 7.4): 0.5140746
• Log P: 0.51721734
• Molar Refractivity: 62.617 cm^3
• Polarizability: 24.266506 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%