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394208-50-5 molecular structure
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dipotassium bis(2-amino-3-carboxypropanoate) hydrate

ChemBase ID: 152409
Molecular Formular: C8H14K2N2O9
Molecular Mass: 360.40136
Monoisotopic Mass: 359.9973434
SMILES and InChIs

SMILES:
C(C(C(=O)[O-])N)C(=O)O.C(C(C(=O)[O-])N)C(=O)O.O.[K+].[K+]
Canonical SMILES:
OC(=O)CC(C(=O)[O-])N.OC(=O)CC(C(=O)[O-])N.O.[K+].[K+]
InChI:
InChI=1S/2C4H7NO4.2K.H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;;1H2/q;;2*+1;/p-2
InChIKey:
YKZPPPNXRZHVGX-UHFFFAOYSA-L

Cite this record

CBID:152409 http://www.chembase.cn/molecule-152409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium bis(2-amino-3-carboxypropanoate) hydrate
IUPAC Traditional name
dipotassium bis(2-amino-3-carboxypropanoate) hydrate
Synonyms
Potassium DL-aspartate
DL-Aspartic acid potassium salt hemihydrate
DL-天冬氨酸钾
DL-天冬氨酸 钾盐 半水合物
CAS Number
394208-50-5
PubChem SID
24847093
162246554
PubChem CID
71311553

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
11240 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311553 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7025436  H Acceptors
H Donor LogD (pH = 5.5) -4.018386 
LogD (pH = 7.4) -5.749634  Log P -3.5037527 
Molar Refractivity 37.3698 cm3 Polarizability 10.777578 Å3
Polar Surface Area 103.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (NT) expand Show data source
Linear Formula
HOOCCH(NH2)CH2COOK · 0.5H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 11240 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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