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