2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetohydrazide

• ChemBase ID: 232225
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1(c(nc2c1cccc2)CC)CC(=O)NN
• Canonical SMILES: NNC(=O)Cn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C11H14N4O/c1-2-10-13-8-5-3-4-6-9(8)15(10)7-11(16)14-12/h3-6H,2,7,12H2,1H3,(H,14,16)
• InChIKey: XXWKQLJKAATXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)acetohydrazide
• IUPAC Traditional name: 2-(2-ethyl-1,3-benzodiazol-1-yl)acetohydrazide
• Synonyms: (2-Ethyl-benzoimidazol-1-yl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD02858937
• PubChem SID: 164288135
• PubChem CID: 3667999

CALCULATED PROPERTIES

• Acid pKa: 12.67153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12111513
• LogD (pH = 7.4): 0.6657714
• Log P: 0.68134564
• Molar Refractivity: 61.3237 cm^3
• Polarizability: 24.564499 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%