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3792-50-5 molecular structure
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sodium (3S)-3-amino-3-carboxypropanoate

ChemBase ID: 102625
Molecular Formular: C4H6NNaO4
Molecular Mass: 155.08451
Monoisotopic Mass: 155.01945196
SMILES and InChIs

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

Cite this record

CBID:102625 http://www.chembase.cn/molecule-102625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (3S)-3-amino-3-carboxypropanoate
IUPAC Traditional name
sodium (3S)-3-amino-3-carboxypropanoate
Synonyms
Sodium L-aspartate
L-ASPARTIC ACID MONOSODIUM SALT
CAS Number
3792-50-5
EC Number
223-264-0
PubChem SID
162089959
PubChem CID
23676145

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02102369 external link Add to cart Please log in.
Data Source Data ID
PubChem 23676145 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)
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02102369 external link
Monosodium Salt
Crystalline
Hygroscopic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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