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

• ChemBase ID: 113373
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1(nc2c(n1CC)cccc2)NN
• Canonical SMILES: NNc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C9H12N4/c1-2-13-8-6-4-3-5-7(8)11-9(13)12-10/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: LKBDNSRSCXOSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-hydrazinyl-1,3-benzodiazole
• Synonyms: 1-ethyl-2-hydrazino-1H-benzimidazole; 1-Ethyl-2-hydrazino-1H-benzimidazole dihydrochloride

Database IDs

• CAS Number: 90562-75-7
• MDL Number: MFCD04971612
• PubChem SID: 162106885
• PubChem CID: 1522264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.155614
• LogD (pH = 7.4): 1.8858743
• Log P: 1.9158807
• Molar Refractivity: 53.7938 cm^3
• Polarizability: 20.825155 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.153

Product Information

• Purity: 95+%
• Salt Data: 2 HCl