(carboxymethyl)trimethylazanium chloride

• ChemBase ID: 73210
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: OC(=O)C[N+](C)(C)C.[Cl-]
• Canonical SMILES: OC(=O)C[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
• InChIKey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (carboxymethyl)trimethylazanium chloride
• IUPAC Traditional name: trimethyl glycine chloride
• Synonyms: Betaine hydrochloride; (Carboxymethyl)trimethylammonium hydrochloride; Betaine; (carboxymethyl)(trimethyl)ammonium chloride; (Carboxymethyl)trimethylammonium chloride; (Carboxymethyl) trimethylammonium chloride; 1-Carboxy-N,N,N-trimethylmethanaminium chloride; Betaine chloride; Glycine betaine hydrochloride; Glycocoll betain hydrochloride; Pluchine; βINE HYDROCHLORIDE; (Carboxymethyl)trimethylammonium 盐酸盐; Betaine 盐酸盐; 甜菜碱盐酸盐

Database IDs

• CAS Number: 590-46-5
• EC Number: 209-683-1
• MDL Number: MFCD00011903
• Beilstein Number: 3916181
• Merck Index: 141179
• PubChem SID: 162038130; 24278266; 24891971
• PubChem CID: 11545

CALCULATED PROPERTIES

• Acid pKa: 2.2595637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• Molar Refractivity: 41.9863 cm^3
• Polarizability: 11.954945 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble1 M, clear, colorless
• Melting Point: 241-242 °C(lit.); 241-242°C; 242-250 °C; ca 240°C dec.

Safety Information

• Storage Condition: -20°C; Room Temperature (15-30°C)
• RTECS: BP3136000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99%; ≥99.0% (T); 98%; 99%
• Salt Data: HCL
• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.0005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.0005%; Na: ≤0.05%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: sulfate (SO42-): ≤0.05%
• Linear Formula: (CH3)3N+CH2COOH · Cl-

DETAILS

MP Biomedicals - 02150461

Hydrochloride
Crystalline
Purity: 98% or greater

Selleck Chemicals - S2580

Related research area: Metabolic Disease

Sigma Aldrich - B7045

Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1

Sigma Aldrich - B3501

包装
1 kg in poly bottle
100, 250 g in poly bottle
Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1

Sigma Aldrich - 14295

Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1

REFERENCES

• http://en.wikipedia.org/wiki/Betaine