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888724-51-4 molecular structure
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(2-hydroxyethyl)trimethylazanium (2S)-2-hydroxypropanoate

ChemBase ID: 140912
Molecular Formular: C8H19NO4
Molecular Mass: 193.24076
Monoisotopic Mass: 193.13140809
SMILES and InChIs

SMILES:
C[C@@H](C(=O)[O-])O.C[N+](C)(C)CCO
Canonical SMILES:
C[C@@H](C(=O)[O-])O.OCC[N+](C)(C)C
InChI:
InChI=1S/C5H14NO.C3H6O3/c1-6(2,3)4-5-7;1-2(4)3(5)6/h7H,4-5H2,1-3H3;2,4H,1H3,(H,5,6)/q+1;/p-1/t;2-/m.0/s1
InChIKey:
MIFGTXFTLQVWJW-WNQIDUERSA-M

Cite this record

CBID:140912 http://www.chembase.cn/molecule-140912.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-hydroxyethyl)trimethylazanium (2S)-2-hydroxypropanoate
IUPAC Traditional name
choline L-lactate
Synonyms
2-Hydroxyethyl-trimethylammonium L-(+)-lactate
2-羟乙基-三甲基铵 L-(+)-乳酸盐
CAS Number
888724-51-4
MDL Number
MFCD09265052
PubChem SID
162235150
24885077
PubChem CID
16218233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
670391 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218233 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.968714  H Acceptors
H Donor LogD (pH = 5.5) -4.662269 
LogD (pH = 7.4) -4.6622667  Log P -4.662269 
Molar Refractivity 42.194 cm3 Polarizability 12.021414 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
n20/D 1.482 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥95.0% (T) expand Show data source
Impurities
≤2.0% water expand Show data source
Empirical Formula (Hill Notation)
C8H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 670391 external link
Packaging
5, 50 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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