(3-Carboxypropyl)trimethylammonium chloride
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(3-Carboxypropyl)trimethylammonium chloride
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CAS No:
6249-56-5
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Formula:
C7H16NO2.Cl
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Chemical Name:
(3-Carboxypropyl)trimethylammonium chloride
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Synonyms:
1-Propanaminium,3-carboxy-N,N,N-trimethyl-,chloride (1:1);Ammonium,(3-carboxypropyl)trimethyl-,chloride;1-Propanaminium,3-carboxy-N,N,N-trimethyl-,chloride;(3-Carboxypropyl)trimethylammonium chloride;γ-Butyrobetaine hydrochloride;N-Trimethyl-γ-aminobutyric acid chloride;3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride;3-Carboxy-N,N,N-trimethylpropan-1-aminiumchloride;188054-89-9
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CAS No:
Description
(3-Carboxypropyl)trimethylammonium chloride is angiopathic substance produced as an intermediary metabolite by gut microbiota that feed on carnitine in dietary red meat.
Safety Information
3
R36/37/38
S26-S36
Xi: Irritant;
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 38 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
(3-Carboxypropyl)trimethylammonium chloride Use and Manufacturing
3-Carboxy-N, N, N-trimethylpropane-l -ammonium chloride (69 mg, 0.38 mmol) was suspended in anhydrous CH2CI2 (1 ml) under argon. To the reaction mixture cooled in an ice bath was added dropwise oxalic acid chloride (0.5 ml, 5.82 mmol) followed by a catalytic amount of anhydrous Nu, Nu'-dimethylformamide (3 ml, 0.03 mmol). The heterogeneous mixture was stirred at ambient temperature for 16 h. During this time a clear solution formed. The liquid portions of the mixture were evaporated under reduced pressure and the solid residue was dissolved in nitromethane (2 ml) and anhydrous pyridine (0.10 ml, 1.24 mmol) under argon. To this solution was added compound 48 (98 mg, 0.35 mmol). The reaction was stirred 4 h and then, it was quenched with water (10 ml). The resulting mixture was acidified to pH-4 with aqueous HCl (5percent). The product was extracted with chloroform (3 x 20 ml), the solution washed with saturated aqueous sodium chloride solution (10 ml), dried over anhydrous magnesium sulfate and evaporated under reduced pressure. The unreacted starting steroid 48 was removed by trituration with benzene and the residual product was recrystallized from chloroform/n-heptane (1 1) affording crystals of 62 (122 mg, 79percent): mp 225- 227 °C (-heptane/CHCl3), [a]D20 +24.9 (c 0.23, CHCI3). NMR (400 MHz, CDCI3): delta 0.69 (3H, s, H-18), 0.94 (3H, s, H-19), 2.03-2.14 (2H, br m, H-3 ') 2.46-2.50 (2H, br m, H-2'), 3.46 (9H, br s, N(CH3)3), 3.63-3, 71 (2H, br m, H-4'), 4.72 (1H, tt, Ji = 11.3, J2 = 4.6, H-3). 1JC NMR (101 MHz, CDC13): delta 171.55 (CO), 75.45, 65.73, 54.53, 53.60, 41.98, 40.92, 40.77, 40.46, 39.00, 36.18, 35.12, 34.74, 32.26, 30.28, 27.03, 26.71, 26.63, 25.51, 23.33, 20.86, 20.57, 18.50, 17.50. IR spectrum (CHCI3): 2950 (C); 1722 (C=0, ester); 1477 (NMe3+) 1386 (CH3); 1230 (NMe3+); 1185 (CO). MS (ESI) m/z: 404 (100 percent, M - CI). HR-MS (ESI) m/z For C26H45N02 (M-CI) calcd: 404.3523; found: 404.3526.
(3-Carboxypropyl)trimethylammonium chloride is a synthetic carnitine related compound used as a transporter substrate in the cloning and sequencing of human carnitine transporter 2 (CT2).
Computed Properties
Molecular Weight:181.66
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:181.0869564
Monoisotopic Mass:181.0869564
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:115
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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(3-Carboxypropyl)trimethylammonium chloride
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