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| CAS No.: | 495-69-2 |
|---|---|
| Name: | Hippuric acid |
| Molecular Structure: | |
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|
|
| 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 |
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| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 24h; Heating; | 98% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water | 96% |
| With sodium hydroxide at 15 - 20℃; for 0.5h; | 96% |
| With hydrogenchloride; sodium hydroxide | 95% |
| 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 | Yield |
|---|---|
| With 2,4,6-tri-tert-butyl phenoxyl radical In water; chlorobenzene for 18h; Ambient temperature; | 95% |
- 495-69-2
Hippuric Acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane at 20℃; for 0.25h; | 94% |
| Conditions | Yield |
|---|---|
| With sodium bromate; thallium(III) nitrate trihydrate for 2.5h; Heating; | 92% |
| 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 | Yield |
|---|---|
| With sodium ethanolate In ethanol for 0.25h; Heating; | 88% |
| 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 | 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
Consensus Reports
Analytical Methods
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 C9H9NO3 and 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%.
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%.
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. |