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1219349-47-9 molecular structure
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2-[(2H3)methyldimethylazaniumyl]acetate hydrochloride

ChemBase ID: 161996
Molecular Formular: C5H12ClNO2
Molecular Mass: 153.60728
Monoisotopic Mass: 153.05565631
SMILES and InChIs

SMILES:
[O-]C(=O)C[N+](C)(C)C.Cl
Canonical SMILES:
[O-]C(=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

Cite this record

CBID:161996 http://www.chembase.cn/molecule-161996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2H3)methyldimethylazaniumyl]acetate hydrochloride
IUPAC Traditional name
2-[(2H3)methyldimethylammonio]acetate hydrochloride
Synonyms
N-(Carboxymethyl)-N,N,N-trimethyl-d3-ammonium Chloride
Pluchine-d3
Acidol-d3
Betaine-d3 Hydrochloride
CAS Number
1219349-47-9
PubChem SID
162256131
PubChem CID
71313947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B325152 external link Add to cart
PubChem 71313947 external link
Data Source Data ID Price
TRC
B325152 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313947 external link

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 expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
227-228°C (dec) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B325152 external link
Has been used as gastric acidifier.

REFERENCES

REFERENCES

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  • • Wilcken, D.E., et al.: N. Engl. J. Med., 309, 448 (1983)
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PATENTS

PATENTS

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INTERNET

INTERNET

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