1-butyl-2-hydrazinyl-1H-1,3-benzodiazole

• ChemBase ID: 113462
• Molecular Formular: C11H16N4
• Molecular Mass: 204.27154
• Monoisotopic Mass: 204.13749653
• SMILES: c1(nc2c(n1CCCC)cccc2)NN
• Canonical SMILES: CCCCn1c(NN)nc2c1cccc2
• InChI: InChI=1S/C11H16N4/c1-2-3-8-15-10-7-5-4-6-9(10)13-11(15)14-12/h4-7H,2-3,8,12H2,1H3,(H,13,14)
• InChIKey: MBAOPAPQGSWLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-butyl-2-hydrazinyl-1,3-benzodiazole
• Synonyms: 1-Butyl-2-hydrazino-1H-benzimidazole

Database IDs

• CAS Number: 615281-72-6
• MDL Number: MFCD04553615
• PubChem SID: 162098394
• PubChem CID: 3490537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1241856
• LogD (pH = 7.4): 2.85311
• Log P: 2.8829718
• Molar Refractivity: 62.9188 cm^3
• Polarizability: 24.51791 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.209

Product Information

• Purity: 95+%