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

• ChemBase ID: 33057
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(nc2c([nH]1)cccc2)NN
• Canonical SMILES: NNc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C7H8N4/c8-11-7-9-5-3-1-2-4-6(5)10-7/h1-4H,8H2,(H2,9,10,11)
• InChIKey: PXUYWNZBZXDJEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-hydrazinyl-1H-1,3-benzodiazole
• Synonyms: (1H-Benzimidazol-2-yl)hydrazine; 2-Hydrazino-1H-benzimidazole; 2-hydrazinyl-1H-benzo[d]imidazole; 2-Hydrazino-1H-1,3-benzimidazole; (1H-Benzoimidazol-2-yl)-hydrazine

Database IDs

• CAS Number: 15108-18-6
• MDL Number: MFCD00513603
• PubChem SID: 160996364
• PubChem CID: 95788

CALCULATED PROPERTIES

• Acid pKa: 11.889465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.46316555
• LogD (pH = 7.4): 1.2920254
• Log P: 1.3353966
• Molar Refractivity: 44.1485 cm^3
• Polarizability: 17.216307 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 225 °C; 224-225°C; 80 - 82°C
• Partition Coefficient: 0.422
• Hydrophobicity(logP): 1.66

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 95+%