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CAS No.: | 77-91-8 |
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Name: | Choline dihydrogencitrate salt |
Molecular Structure: | |
Formula: | C6H7O7.C5H14NO |
Molecular Weight: | 295.29 |
Synonyms: | Neurotropan;Choline Dihydrogen Citrate(NF.XII);Ethanaminium,2-hydroxy-N,N,N-trimethyl-,salt with 2-hydroxy-1,2,3-propanetricarboxylic acid (1:1);Choline dihydrogencitrate; |
EINECS: | 201-068-6 |
Melting Point: | 102 - 106oC |
Boiling Point: | 309.6 °C at 760 mmHg |
Flash Point: | 155.2 °C |
Solubility: | almost transparency |
Appearance: | white crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26 |
PSA: | 155.19000 |
LogP: | -2.89830 |
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This chemical is called Choline dihydrogencitrate salt, and it can also be named as (2-Hydroxyethyl)trimethylammonium dihydrogen citrate. With the molecular formula of C6H7O7.C5H14NO, its product categories are Biochemistry; Vitamin Related Compounds; Vitamins. The CAS registry number of this chemical is 77-91-8. Additionally, it should be stored at 2-8°C.
Other characteristics of the Choline dihydrogencitrate salt can be summarised as followings: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.53; (4)ACD/LogD (pH 7.4): -7.46; (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: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 99.13 Å2; (13)Flash Point: 155.2 °C; (14)Enthalpy of Vaporization: 63.82 kJ/mol; (15)Boiling Point: 309.6 °C at 760 mmHg; (16)Vapour Pressure: 5.73E-05 mmHg at 25°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. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [O-]C(=O)C(O)(CC(=O)O)CC(=O)O.OCC[N+](C)(C)C
2.InChI: InChI=1/C6H8O7.C5H14NO/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-6(2,3)4-5-7/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
3.InChIKey: WRPUOFKIGGWQIJ-REWHXWOFAV
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
mouse | LD50 | intravenous | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
mouse | LD50 | oral | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
mouse | LD50 | subcutaneous | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
rat | LD50 | intraperitoneal | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
rat | LD50 | intravenous | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
rat | LD50 | oral | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. | |
rat | LD50 | subcutaneous | > 4800mg/kg (4800mg/kg) | Drugs in Japan Vol. 6, Pg. 563, 1982. |