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| CAS No.: | 406-76-8 |
|---|---|
| Name: | DL-Carnitine |
| Molecular Structure: | |
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| Formula: | C7H15NO3 |
| Molecular Weight: | 161.201 |
| Synonyms: | DL-Carnitine;3-Hydroxy-4-(trimethylammonio)butanoate;3-Carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium Hydroxide Inner Salt; |
| EINECS: | 206-976-6 |
| Melting Point: | 197-198 °C (decomp) |
| PSA: | 60.36000 |
| LogP: | -1.80650 |
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Specification
The CAS register number of DL-Carnitine is 406-76-8. It also can be called as Carnitine DL-form and the IUPAC name about this chemical is 3-hydroxy-4-(trimethylazaniumyl)butanoate. The molecular formula about this chemical is C7H15NO3 and the molecular weight is 161.20.
Physical properties about DL-Carnitine are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 60.36Å2.
Preparation: this chemical can be prepared by (R)-Carnitine nitrile chloride at heating. This reaction will need reagent aq. HCl.
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Uses of DL-Carnitine: it can be used to produce (R)-3-Hydroxy-4-butanolide at temperature of 150 ℃. This reaction will need solvent dimethylsulfoxide with reaction time of 1 hours. The yield is about 82%.
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You can still convert the following datas into molecular structure:
(1)SMILES: C[N+](C)(C)CC(CC(=O)[O-])O
(2)InChI: InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
(3)InChIKey: PHIQHXFUZVPYII-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
(5)Std. InChIKey: PHIQHXFUZVPYII-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 610mg/kg (610mg/kg) | British UK Patent Application. Vol. #2008578, | |
| mouse | LD50 | subcutaneous | 11500mg/kg (11500mg/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. |
| rat | LD50 | intravenous | 995mg/kg (995mg/kg) | British UK Patent Application. Vol. #2008578, | |
| rat | LD50 | subcutaneous | 13500mg/kg (13500mg/kg) | Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959. |