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77-91-8

Basic Information
CAS No.: 77-91-8
Name: Choline dihydrogencitrate salt
Molecular Structure:
Molecular Structure of 77-91-8 (Choline dihydrogencitrate salt)
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: IrritantXi
Risk Codes: 36/37/38
Safety: 26
PSA: 155.19000
LogP: -2.89830
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  • Choline dihydrogencitrate salt CAS No.77-91-8

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    Choline dihydrogencitrate salt CAS No.77-91-8

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Specification

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.