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323194-76-9 molecular structure
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sodium (2S)-2-amino-3-carboxypropanoate hydrate

ChemBase ID: 132375
Molecular Formular: C4H8NNaO5
Molecular Mass: 173.09979
Monoisotopic Mass: 173.03001664
SMILES and InChIs

SMILES:
C([C@@H](C(=O)[O-])N)C(=O)O.O.[Na+]
Canonical SMILES:
OC(=O)C[C@@H](C(=O)[O-])N.O.[Na+]
InChI:
InChI=1S/C4H7NO4.Na.H2O/c5-2(4(8)9)1-3(6)7;;/h2H,1,5H2,(H,6,7)(H,8,9);;1H2/q;+1;/p-1/t2-;;/m0../s1
InChIKey:
PPTHNBYUFXSJPS-JIZZDEOASA-M

Cite this record

CBID:132375 http://www.chembase.cn/molecule-132375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S)-2-amino-3-carboxypropanoate hydrate
IUPAC Traditional name
sodium (+)-aspartate hydrate
Synonyms
L-Aspartic acid sodium salt monohydrate
(S)-2-Aminobutanedioic acid sodium salt
Sodium L-aspartate
Sodium L-aspartate monohydrate
L-Aspartic acid monosodium salt monohydrate
(S)-2-氨基丁二酸 钠盐
L-天冬氨酸钠
L-天冬氨酸 钠盐 一水合物
L-天冬氨酸钠一水合物
CAS Number
323194-76-9
EC Number
223-264-0
MDL Number
MFCD00152960
Beilstein Number
6101944
PubChem SID
162226652
24847053
24891129
PubChem CID
23679051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23679051 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

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
~140 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -14±1°, c = 1% in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... GRIN2A(2903)rat ... GRIN2A(14811) expand Show data source
Purity
≥98% (TLC) expand Show data source
≥99.0% (NT) expand Show data source
99% expand Show data source
Linear Formula
HO2CCH2CH(NH2)CO2Na · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A6683 external link
Biochem/physiol Actions
快速突触兴奋的主要神经递质。
Sigma Aldrich - 11195 external link
Biochem/physiol Actions
Principal neurotransmitter for fast synaptic excitation.
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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