CAS No.28047-15-6,PHENYLAC-GLN-OH Suppliers

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Basic Information

Molecular Structure:
CAS No.:	28047-15-6
Name:	PHENYLAC-GLN-OH
Article Data:	5

Formula:	C₁₃H₁₆N₂O₄
Molecular Weight:	264.281
Synonyms:	Glutamine,N2-(phenylacetyl)-, L- (6CI,8CI);L-Glutamine, N2-(phenylacetyl)- (9CI);N-Phenylacetylglutamine;N2-(Phenylacetyl)-L-glutamine;NSC 203800;Phenylacetyl-L-glutamine;Phenylacetylglutamine;L-N(sup 2)-(Phenylacetyl)glutamine;
Density:	1.279 g/cm³
Melting Point:	85-87?C
Boiling Point:	655.5 °C at 760 mmHg
Flash Point:	350.2 °C
PSA:	109.49000
LogP:	1.15520

Synthetic route

: 5959-95-5
D-Glutamin

: 103-80-0
phenylacetyl chloride

: 28047-15-6
α-N-phenylacetyl-L-glutamine

Conditions

Conditions	Yield
With sodium hydrogencarbonate

: 56-85-9, 585-21-7, 5959-95-5, 6899-04-3
GLUTAMINE

: 101-41-7
benzeneacetic acid methyl ester

A: 5959-95-5
D-Glutamin

B: 28047-15-6
α-N-phenylacetyl-L-glutamine

Conditions

Conditions	Yield
With sodium hydroxide; E. coli penicillin-G acylase F24A mutant at 25℃; pH=9.0;

...Expand

: 7664-93-9
sulfuric acid

: 28047-15-6
α-N-phenylacetyl-L-glutamine

A: 103-82-2
phenylacetic acid

B: 6893-26-1
D-Glutamic acid

...Expand

: 28047-15-6
α-N-phenylacetyl-L-glutamine

aq. barium hydroxide solution: aq. barium hydroxide solution

barium salt of/the/ phenacetyl-d-glutamic acid: barium salt of/the/ phenacetyl-d-glutamic acid

Raw Materials

103-80-0

56-85-9

Downstream Products

103-82-2

6893-26-1

Total:55 Page 1 of 2 1 2 Next>>

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Specification

The IUPAC name of Phenylacetylglutamine is 5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid. With the CAS registry number 28047-15-6, it is also named as L-N(sup 2)-(Phenylacetyl)glutamine. The product's classification code is Drug / Therapeutic Agent. Besides, it is formed by the conjugation of phenylacetate and glutamine. This chemical should be stored at 0-5 °C. In addition, its molecular formula is C₁₃H₁₆N₂O₄ and molecular weight is 264.28.

The other characteristics of Phenylacetylglutamine can be summarized as: (1)ACD/LogP: -0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.77; (4)ACD/LogD (pH 7.4): -4.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 66.92 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 67.67 cm³; (15)Molar Volume: 206.5 cm³; (16)Polarizability: 26.83×10^-24cm³; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.279 g/cm³; (19)Flash Point: 350.2 °C; (20)Enthalpy of Vaporization: 101.43 kJ/mol; (21)Boiling Point: 655.5 °C at 760 mmHg; (22)Vapour Pressure: 4.47E-18 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1
(2)InChI: InChI=1/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
(3)InChIKey: JFLIEFSWGNOPJJ-JTQLQIEIBV

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1400mg/kg (1400mg/kg)		Israel Journal of Medical Sciences. Vol. 13, Pg. 316, 1977.