(2S,2'S)-[[(2R, 5R)-1-[3,5-difluoro-4-(4-(4- fluorophenyl)-1-piperidinyl)phenyl]-2,5-pyrrolidinediyl]bis[6-fluoro-2-(2S)-2-pyrrolidinyl 1H-benzimidzol e-2,5-diyl)]bis(1-pyrrolidinecarboxylic acid, 1,1'-bis(1,1'-dimethylethyl)ester

China [CN]

Physical state: White to off-white microcrystalline powder at room temperature, odorless, non-hygroscopic (dominated by large hydrophobic molecules + large conjugated system, without strong hydrophilic groups), can be stored for a short period with conventional sealing;

Melting point: 235~240℃ (decomposition), melting is accompanied by Boc protecting group removal, benzimidazole ring opening and molecular chain cleavage, not suitable for purity/chirality determination, only serves as a thermal stability reference indicator;

Specific optical rotation: [α]D25​=−95° −102° (c=0.2, DMSO), the sole indicator for determining the unique chiral configuration; a deviation of ±2° from the optical rotation value indicates chiral racemization/excessive impurities and requires immediate disposal;

Solubility: Very slightly soluble in water (solubility at 25℃ < 0.005 g/L, strongly hydrophobic), readily soluble in pure DMSO and DMF, slightly soluble in N-methylpyrrolidone (NMP), very slightly soluble in methanol/ethanol/tetrahydrofuran, insoluble in ethyl acetate, dichloromethane, n-hexane and other conventional solvents (only strong polar aprotic solvents can dissolve it, suitable for subsequent macrocycle cyclization process);

Dissociation constant: pKa≈5.8 (benzimidazole N-H), pKa≈10.5 (Boc carbamate N-H), pKa≈14.2 (pyrrolidine ring imine), the aqueous solution is weakly alkaline (pH 7.5~8.0), and the solubility does not significantly improve after salt formation with strong acids (dominated by the large molecular structure);