8.20122

Benzamidine hydrochloride hydrate

for synthesis

• Synonym(s): Benzamidine hydrochloride hydrate
• Empirical Formula (Hill Notation): C₇H₈N₂ · xHCl · yH₂O
• CAS Number: 206752-36-5
• Molecular Weight: 120.15 (anhydrous free base basis)
• UNSPSC Code: 12352107
• EC Index Number: 216-795-4
• NACRES: NA.22
• MDL number: MFCD00066285

Properties

• Quality Segment: 200
• assay: ≥98.5% (HPLC)
• form: powder
• pH: 5 (20 °C, 50 g/L in H₂O)
• mp: 80-84 °C
• storage temp.: 2-30°C
• SMILES string: [N+H3]\C(=N\[H])\c1ccccc1
• InChI: 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
• InChI key: PXXJHWLDUBFPOL-UHFFFAOYSA-O

Description

Application

• Intriguing role of water in protein-ligand binding studied by neutron crystallography on trypsin complexes.: This study investigates the interaction of benzamidine hydrochloride hydrate as a serine protease inhibitor, focusing on its binding mechanism in the presence of water molecules. Utilizing neutron crystallography, the research provides insights into the dynamic role of water in enhancing the binding affinity and stability of the inhibitor to trypsin. This understanding is crucial for the design of more effective protease inhibitors in pharmaceutical applications (Schiebel et al., 2018).

Analysis Note

Assay (HPLC, area%): ≥ 98.5 % (a/a)
Water (K. F.): 7.0 - 13.0 %
Identity (IR): passes test

Safety Information

• Storage Class: 11 - Combustible Solids
• wgk: WGK 3
• flash_point_f: Not applicable
• flash_point_c: Not applicable