Product Information
Product name | Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid Sitagliptin intermediate |
CAS No. | 486460-00-8 |
Molecular Formula | C15H18F3NO4 |
Molecular Weight | 333.307 |
Quality Standard | 98% up by HPLC |
Appearance | White to off-white powder |
COA of Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid |
ITEMS | SPECIFICATION | RESULT |
Appearance | White to off-white powder | Conforms |
Water content by KF | ≤ 0.50% | 0.12% |
Identity | IR: Conforms to spectrum of the standard |
Conforms |
HPLC Conforms to retention time of the standard |
Conforms |
Specific rotation | +13.0。~ +18.0。 | +13.6。 |
Stereochemical purity by HPLC -S-isomer | ≤ 0.10% | 0.01% |
Related substances by HPLC | 3-amino-4-(2,4,5-trifluorophenyl)butanoic acid ≤ 0.10% | 0.06% |
Largest unknown impurity ≤ 0.30% | 0.05% |
Total impurities ≤ 0.50% | 0.11% |
Solvent residue by GC | Ethyl acetate ≤ 500ppm | 74 ppm |
Heptane ≤ 500ppm | 78 ppm |
Methanol ≤ 300ppm | 35 ppm |
Toluene ≤ 89ppm | ND |
Acetonitrile ≤ 41ppm | ND |
Residue on ignition | ≤ 0.50% | 0.04% |
Metal residue Rh |
≤ 10ppm |
< 10ppm |
Assay(By Anhydrous base) | 98.0～102.0% | 100.1% |
Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid is one of key intermediates of Sitagliptin.
Physical properties of Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid:
(1)ACD/LogP: 2.341;
(2)# of Rule of 5 Violations: 0;
(3)ACD/LogD (pH 5.5): 0.98;
(4)ACD/LogD (pH 7.4): -0.78;
(5)ACD/BCF (pH 5.5): 1.55;
(6)ACD/BCF (pH 7.4): 1.00;
(7)ACD/KOC (pH 5.5): 19.59;
(8)ACD/KOC (pH 7.4): 1.00;
(9)#H bond acceptors: 5;
(10)#H bond donors: 2;
(11)#Freely Rotating Bonds: 7;
(12)Index of Refraction: 1.494;
(13)Molar Refractivity: 75.072 cm3;
(14)Molar Volume: 257.776 cm3;
(15)Surface Tension: 40.6020011901855 dyne/cm;
(16)Density: 1.293 g/cm3;
(17)Flash Point: 221.754 °C;
(18)Enthalpy of Vaporization: 73.842 kJ/mol;
(19)Boiling Point: 443.058 °C at 760 mmHg;
(20)Vapour Pressure: 0 mmHg at 25°C.
China
