5-bromo-2-hydrazinyl-1H-1,3-benzodiazole

• ChemBase ID: 39941
• Molecular Formular: C7H7BrN4
• Molecular Mass: 227.06128
• Monoisotopic Mass: 225.98540824
• SMILES: n1c([nH]c2c1cc(cc2)Br)NN
• Canonical SMILES: NNc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C7H7BrN4/c8-4-1-2-5-6(3-4)11-7(10-5)12-9/h1-3H,9H2,(H2,10,11,12)
• InChIKey: BMUOJPIQRDVLDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-bromo-2-hydrazinyl-1H-1,3-benzodiazole
• Synonyms: 5-Bromo-2-hydrazino-1H-1,3-benzimidazole; (5-Bromo-1H-benzimidazol-2-yl)hydrazine

Database IDs

• MDL Number: MFCD08276936
• PubChem SID: 161003248
• PubChem CID: 18525960

CALCULATED PROPERTIES

• Acid pKa: 11.798024
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3629645
• LogD (pH = 7.4): 2.075438
• Log P: 2.1041493
• Molar Refractivity: 51.7713 cm^3
• Polarizability: 19.962702 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%