Sinoway Industrial Co.Ltd.
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Product name
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Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid
Sitagliptin intermediate
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CAS No.
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486460-00-8
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Molecular Formula
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C15H18F3NO4
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Molecular Weight
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333.307
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Quality Standard
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98% up by HPLC
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Appearance
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White to off-white powder
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COA of Boc-(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid
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ITEMS
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SPECIFICATION
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RESULT
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Appearance
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White to off-white powder
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Conforms
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Water content by KF
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≤ 0.50%
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0.12%
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Identity
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IR:
Conforms to spectrum of the standard
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Conforms
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HPLC
Conforms to retention time of the standard
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Conforms
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Specific rotation
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+13.0。~ +18.0。
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+13.6。
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Stereochemical purity by HPLC
-S-isomer
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≤ 0.10%
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0.01%
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Related substances by HPLC
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3-amino-4-(2,4,5-trifluorophenyl)butanoic acid ≤ 0.10%
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0.06%
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Largest unknown impurity ≤ 0.30%
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0.05%
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Total impurities ≤ 0.50%
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0.11%
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Solvent residue by GC
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Ethyl acetate ≤ 500ppm
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74 ppm
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Heptane ≤ 500ppm
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78 ppm
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Methanol ≤ 300ppm
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35 ppm
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Toluene ≤ 89ppm
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ND
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Acetonitrile ≤ 41ppm
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ND
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Residue on ignition
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≤ 0.50%
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0.04%
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Metal residue
Rh
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≤ 10ppm
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< 10ppm
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Assay(By Anhydrous base)
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98.0~102.0%
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100.1%
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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.
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Lewoo Pharmatech(Shanghai)Co.,Ltd
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(3R)-N-Boc-3-amin;BOC- Butanoic Acid;Parecoxib SodiuM API;Sitagliptin Impurity 78;Sitagliptin Impurity 19;Sitagliptin interMediate;Sitagliptin interMediateB;Sitagliptin Intermediate 1;(R)-Sitagliptin N-Boc-Acid IMpurity;BOC-(R)-3-AMINO-4-(2,4,5-TRIFLUORO-PHENY |
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