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

• ChemBase ID: 232226
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: n1(c(nc2c1cccc2)CCCC)CC(=O)NN
• Canonical SMILES: CCCCc1nc2c(n1CC(=O)NN)cccc2
• InChI: InChI=1S/C13H18N4O/c1-2-3-8-12-15-10-6-4-5-7-11(10)17(12)9-13(18)16-14/h4-7H,2-3,8-9,14H2,1H3,(H,16,18)
• InChIKey: JRDXIJREGNPHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621528
• PubChem SID: 164288136
• PubChem CID: 3667374

CALCULATED PROPERTIES

• Acid pKa: 12.784592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0271171
• LogD (pH = 7.4): 1.5557977
• Log P: 1.570483
• Molar Refractivity: 70.5257 cm^3
• Polarizability: 28.252737 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.739

Product Information

• Purity: 95%