98% up Boc-(R)-3-Amino-4-(2,4,5-Trifluorophenyl)Butanoic Acid / Sitagliptin Intermediate 486460-00-8

Name: 98% up Boc-(R)-3-Amino-4-(2,4,5-Trifluorophenyl)Butanoic Acid / Sitagliptin Intermediate 486460-00-8
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Category:Intermediates > Pharmaceutical Intermediates
Product Name:98% up Boc-(R)-3-Amino-4-(2,4,5-Trifluorophenyl)Butanoic Acid / Sitagliptin Intermediate 486460-00-8
CAS No.:486460-00-8
Standard:USP, BP, EP, JP, In-house Standards
Price(USD):Negotiable
Company:Sinoway Industrial Co.Ltd.

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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
Identity	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%

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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98% up Boc-(R)-3-Amino-4-(2,4,5-Trifluorophenyl)Butanoic Acid / Sitagliptin Intermediate 486460-00-8

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%

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;