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| CAS No.: | 6249-56-5 |
|---|---|
| Name: | (3-CARBOXYPROPYL)TRIMETHYLAMMONIUM CHLORIDE |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C7H16ClNO2 |
| Molecular Weight: | 181.66 |
| Synonyms: | (3-Carboxypropyl)trimethylammoniumchloride (6CI,7CI);1-Propanaminium, 3-carboxy-N,N,N-trimethyl-, chloride(9CI);Ammonium, (3-carboxypropyl)trimethyl-, chloride (8CI);N-Trimethyl-g-aminobutyric acid chloride;g-Butyrobetaine hydrochloride; |
| Melting Point: | 220 °C (dec.)(lit.) |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | -2.43860 |
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Specification
The (3-Carboxypropyl)trimethylammonium chloride, with the CAS registry number 6249-56-5, is also known as 3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride. This chemical's molecular formula is C7H16ClNO2 and molecular weight is 181.66. Its IUPAC name and systematic name are the same which is called (4-hydroxy-4-oxobutyl)-trimethylazanium chloride.
Physical properties of (3-Carboxypropyl)trimethylammonium chloride: (1)ACD/LogP: -3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.28; (4)ACD/LogD (pH 7.4): -3.27; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Melting Point: 220 °C (dec.)(lit.).
Preparation: this chemical can be prepared by ethanol and (3-carboxy-propyl)-trimethyl-ammonium; chloride. This reaction will need reagent p-TosOH and solvent benzene. The reaction time is 2.5 hours. The yield is about 87%.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[N+](C)(C)CCCC(=O)O.[Cl-]
(2)InChI: InChI=1S/C7H15NO2.ClH/c1-8(2,3)6-4-5-7(9)10;/h4-6H2,1-3H3;1H
(3)InChIKey: GNRKTORAJTTYIW-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 475mg/kg (475mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 145, Pg. 233, 1963. | |
| mouse | LD50 | subcutaneous | 3500mg/kg (3500mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FLUID INTAKE LUNGS, THORAX, OR RESPIRATION: CYANOSIS | Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959. |