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107-43-7 molecular structure
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2-(trimethylazaniumyl)acetate

ChemBase ID: 102294
Molecular Formular: C5H11NO2
Molecular Mass: 117.14634
Monoisotopic Mass: 117.0789786
SMILES and InChIs

SMILES:
C[N+](C)(C)CC(=O)[O-]
Canonical SMILES:
[O-]C(=O)C[N+](C)(C)C
InChI:
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey:
KWIUHFFTVRNATP-UHFFFAOYSA-N

Cite this record

CBID:102294 http://www.chembase.cn/molecule-102294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trimethylazaniumyl)acetate
IUPAC Traditional name
glycine betaine
Bet
Synonyms
Additive Screening Solution 40/Fluka kit no 78374
Betaine solution
(Carboxymethyl)trimethylammonium inner salt
Betaine
Lycine
Oxyneurine
βINE FREE BASE ANYHYDROUS
βINE, ANHYDROUS
Betaine
TMe
glycine betaine
betaine anhydroue
N,N,N-trimethylglycine
Trimethylglycine
Betaine, anhydrous
Betaine
甜菜碱 溶液
甜菜碱
甘氨酸三甲胺内盐, 无水
CAS Number
107-43-7
EC Number
231-791-2
203-490-6
MDL Number
MFCD00012123
Beilstein Number
3537113
Merck Index
141179
PubChem SID
24848564
24882186
162090169
24851128
24891511
24891663
PubChem CID
247
CHEBI ID
17750
ATC CODE
A16AA06
CHEMBL
1182
Chemspider ID
242
MeSH Name
Betaine
Unique Ingredient Identifier
3SCV180C9W
Wikipedia Title
Trimethylglycine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2595637  H Acceptors
H Donor LogD (pH = 5.5) -3.7238586 
LogD (pH = 7.4) -3.723654  Log P -4.494184 
Molar Refractivity 52.8234 cm3 Polarizability 11.840481 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble0.1 g/mL, clear expand Show data source
methanol: soluble1 M at 20 °C, clear, colorless expand Show data source
Melting Point
>300°C dec. expand Show data source
301-305 °C (dec.) expand Show data source
310°C expand Show data source
Density
1.00 g/mL at 20 °C expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
DS5900000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (perchloric acid titration) expand Show data source
≥98.0% (NT) expand Show data source
≥99.0% (NT) expand Show data source
98% expand Show data source
Concentration
0.1 M expand Show data source
5 M expand Show data source
Grade
certified reference material expand Show data source
PCR Reagent expand Show data source
TraceCERT® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Packaging
vial of 1.5 mL expand Show data source
Impurities
≤1% water expand Show data source
insoluble matters, passes filter test expand Show data source
Cation Traces
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤200 mg/kg expand Show data source
sulfate (SO42-): ≤200 mg/kg expand Show data source
Foreign Activity
DNase, RNase, none detected expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Product Line
BioUltra expand Show data source
abs.
A1M/260 nm, methanol ≤0.08 expand Show data source
A1M/280 nm, methanol ≤0.05 expand Show data source
Linear Formula
(CH3)3N+CH2COO- expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214414 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02101003 external link
Free Base
Anhydrous
Sigma Aldrich - B0300 external link
Application
The addition of betaine at a final concentration of 0.8-1.6M improves the amplification of DNA by reducing the formation of secondary structure in GC-rich regions. The addition of betaine has been reported to enhance the specificity of the polymerase chain reaction by eliminating the base pair composition dependence of DNA melting.1
Sigma Aldrich - 61962 external link
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 - B2629 external link
Packaging
1 kg in poly bottle
50, 100 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
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B2629.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - 14290 external link
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 - 30056 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
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
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

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