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68303-40-2 molecular structure
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2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid

ChemBase ID: 105527
Molecular Formular: C4H5NaO5
Molecular Mass: 156.06927
Monoisotopic Mass: 156.00346754
SMILES and InChIs

SMILES:
OC(CC(=O)O[Na])C(=O)O
Canonical SMILES:
OC(C(=O)O)CC(=O)O[Na]
InChI:
InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKey:
DOJOZCIMYABYPO-UHFFFAOYSA-M

Cite this record

CBID:105527 http://www.chembase.cn/molecule-105527.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid
IUPAC Traditional name
2-hydroxy-4-oxo-4-(sodiooxy)butanoic acid
Synonyms
L(-)MALIC ACID MONOSODIUM SALT
CAS Number
68303-40-2
PubChem SID
162092647
PubChem CID
23678821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02190862 external link Add to cart Please log in.
Data Source Data ID
PubChem 23678821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7418923  H Acceptors
H Donor LogD (pH = 5.5) -3.5040689 
LogD (pH = 7.4) -4.4316874  Log P -0.7942 
Molar Refractivity 23.9476 cm3 Polarizability 11.999019 Å3
Polar Surface Area 83.83 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 - 02190862 external link
Monosodium Salt
White crystalline powder
Purity: 98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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