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87-67-2 molecular structure
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bis((2-hydroxyethyl)trimethylazanium) 2,3-dihydroxybutanedioate

ChemBase ID: 105825
Molecular Formular: C14H32N2O8
Molecular Mass: 356.41248
Monoisotopic Mass: 356.21586599
SMILES and InChIs

SMILES:
C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(C(O)C(=O)[O-])C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C(C(C(=O)[O-])O)O.OCC[N+](C)(C)C.OCC[N+](C)(C)C
InChI:
InChI=1S/2C5H14NO.C4H6O6/c2*1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h2*7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKey:
WPZXEONLTRIRLN-UHFFFAOYSA-L

Cite this record

CBID:105825 http://www.chembase.cn/molecule-105825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((2-hydroxyethyl)trimethylazanium) 2,3-dihydroxybutanedioate
IUPAC Traditional name
bis(choline) tartrate
Synonyms
CHOLINE BITARTRATE
CAS Number
87-67-2
EC Number
201-763-4
PubChem SID
162087177
PubChem CID
21989216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02194638 external link Add to cart Please log in.
Data Source Data ID
PubChem 21989216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.719041  H Acceptors
H Donor LogD (pH = 5.5) -5.323427 
LogD (pH = 7.4) -7.890869  Log P -1.8287998 
Molar Refractivity 47.8876 cm3 Polarizability 10.630576 Å3
Polar Surface Area 120.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Purity
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02194638 external link
Cell Culture Reagent
Purity: 98+%
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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