2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole

• ChemBase ID: 306930
• Molecular Formular: C12H18N4
• Molecular Mass: 218.29812
• Monoisotopic Mass: 218.1531466
• SMILES: c1(n(c2c(n1)cccc2)CCC(C)C)NN
• Canonical SMILES: NNc1nc2c(n1CCC(C)C)cccc2
• InChI: InChI=1S/C12H18N4/c1-9(2)7-8-16-11-6-4-3-5-10(11)14-12(16)15-13/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: GFCAATRKSZKRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-hydrazinyl-1-(3-methylbutyl)-1,3-benzodiazole
• Synonyms: 2-hydrazino-1-(3-methylbutyl)-1H-benzimidazole

Database IDs

• CAS Number: 615281-73-7
• MDL Number: MFCD03672355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4112563
• LogD (pH = 7.4): 3.1401343
• Log P: 3.1699908
• Molar Refractivity: 67.4674 cm^3
• Polarizability: 26.364428 Å^3
• Polar Surface Area: 55.87 Å^2