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Basic Information

Molecular Structure:
CAS No.:	495-69-2
Name:	Hippuric acid
Article Data:	233

Formula:	C₉H₉NO₃
Molecular Weight:	179.175
Synonyms:	Hippuricacid (8CI);2-(Benzoylamino)acetic acid;Acetic acid,(benzoylamino)-;Benzamidoacetic acid;Benzoyl Glycocoll;Benzoylglycine;N-Benzoylglycine;NSC 9982;Phenylcarbonylaminoacetic acid;Glycine,N-benzoyl-;
EINECS:	207-806-3
Density:	1.271 g/cm³
Melting Point:	187-191 °C(lit.)
Boiling Point:	464.125 °C at 760 mmHg
Flash Point:	234.495 °C
Solubility:	hardly soluble in water, soluble in hot water, chloroform, ethanol and diethyl ether
Appearance:	White crystalline powder
Hazard Symbols:	Xn,Xi
Risk Codes:	22-36/37/38
Safety:	26-39-36/37-22
PSA:	66.40000
LogP:	0.89190

Synthetic route

: 56-40-6
glycine

: 155164-66-2
2-benzoyl-4,5-dichloropyridazin-3(2H)-one

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
In tetrahydrofuran for 24h; Heating;	98%

: 98-88-4
benzoyl chloride

: 56-40-6
glycine

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With sodium hydroxide In water	96%
With sodium hydroxide at 15 - 20℃; for 0.5h;	96%
With hydrogenchloride; sodium hydroxide	95%

: 98-88-4
benzoyl chloride

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With hydrogenchloride In sodium hydroxide	96%

: 82059-55-0
1,3-Diphenyl-2,5-dihydro-1H-[1,2,4]triazin-6-one

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With 2,4,6-tri-tert-butyl phenoxyl radical In water; chlorobenzene for 18h; Ambient temperature;	95%

: 4-methoxybenzyl 2-benzamidoacetate

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane at 20℃; for 0.25h;	94%

: 2443-68-7
(2-hydrazinyl-2-oxoethyl)benzamide

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With sodium bromate; thallium(III) nitrate trihydrate for 2.5h; Heating;	92%

: 1-benzoyldeoxyvasicinone chloride

: 56-40-6
glycine

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
In benzene	88.5%

: 182930-16-1
(Z)-4-(N,N-dimethylaminomethylene)-2-phenyl-2-oxazolin-5-one

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With sodium ethanolate In ethanol for 0.25h; Heating;	88%

: 56-40-6
glycine

: 100-51-6
benzyl alcohol

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
With oxygen; sodium hydroxide In tetrahydrofuran; water at 25℃; for 12h;	87%
With oxygen; sodium hydroxide In tetrahydrofuran; water at 20℃; for 12h; Green chemistry;	87%
With oxygen; sodium hydroxide In tetrahydrofuran; water at 25℃; under 760.051 Torr; for 12h;	87%

: 10283-95-1
N-allylbenzamide

: 495-69-2
Hippuric Acid

Conditions

Conditions	Yield
Stage #1: N-allylbenzamide With ozone In water; acetonitrile at 0℃; Inert atmosphere; Stage #2: With sodium chlorite In water; acetonitrile at 15 - 20℃; under 760.051 Torr; Inert atmosphere; Stage #3: With sodium hydrogen sulfate In water; acetonitrile at 35℃; for 0.166667h; Inert atmosphere;	87%

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History

Justus von Liebig showed in 1829 that hippuric acid(495-69-2) differed from benzoic acid, and in 1839 determined its constitution, while in 1873 Victor Dessaignes synthesized it by the action of benzoyl chloride on the zinc salt of glycine.

Consensus Reports

Reported in EPA TSCA Inventory.

Analytical Methods

For occupational chemical analysis use NIOSH: (analysis in urine) see HIPPURIC ACID in Urine, 8300.

Specification

The Hippuric acid, with the CAS registry number 495-69-2, is also known as Glycine,N-benzoyl-. It belongs to the product categories of Intermediates of Dyes and Pigments; Aromatic Cinnamic Acids, Esters and Derivatives; Aromatics. Its EINECS number is 207-806-3. This chemical's molecular formula is C₉H₉NO₃and molecular weight is 179.17. What's more, its systematic name is N-Benzoylglycine. Its classification code is Drug / Therapeutic Agent. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from heat, light and moisture. It is a carboxylic acid found in the urine of horses and other herbivores. It is synthesized in the liver and its production is greatly increased following consuption of benzoic acid. It is used in organic synthesis, and it is also used as medicine and dye intermediates.

Physical properties of Hippuric acid are: (1)ACD/LogP: 0.757; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.14; (4)ACD/LogD (pH 7.4): -2.71; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.4 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 46.073 cm³; (15)Molar Volume: 140.912 cm³; (16)Polarizability: 18.265×10^-24cm³; (17)Surface Tension: 54.005 dyne/cm; (18)Density: 1.271 g/cm³; (19)Flash Point: 234.495 °C; (20)Enthalpy of Vaporization: 76.438 kJ/mol; (21)Boiling Point: 464.125 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by sbenzoyl chloride and glycine by heating. This reaction will need reagents Na₂CO₃, dodecyltrimethylammonium bromide and solvent tetrahydrofuran. The yield is about 90%.

Hippuric acid can be prepared by sbenzoyl chloride and glycine by heating

Uses of Hippuric acid: it can be used to produce N-benzoyl-glycine methyl ester at the temperature of 130 °C. It will need reagent cupric chloride hydrate with the reaction time of 24 hours. The yield is about 88%.

Hippuric acid can be used to produce N-benzoyl-glycine methyl ester at the temperature of 130 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. You should not breathe dust. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)C(=O)NCC(=O)O
(2)Std. InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
(3)Std. InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
rat	LD50	intraperitoneal	1500mg/kg (1500mg/kg)		Bollettino Chimico Farmaceutico. Vol. 112, Pg. 53, 1973.