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25880-69-7 molecular structure
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disodium (2Z)-but-2-enedioate hydrate

ChemBase ID: 134306
Molecular Formular: C4H4Na2O5
Molecular Mass: 178.0511
Monoisotopic Mass: 177.98541179
SMILES and InChIs

SMILES:
C(=C\C(=O)[O-])\C(=O)[O-].O.[Na+].[Na+]
Canonical SMILES:
[O-]C(=O)/C=C\C(=O)[O-].O.[Na+].[Na+]
InChI:
InChI=1S/C4H4O4.2Na.H2O/c5-3(6)1-2-4(7)8;;;/h1-2H,(H,5,6)(H,7,8);;;1H2/q;2*+1;/p-2/b2-1-;;;
InChIKey:
AJNPUGKXELKSHS-GRHBHMESSA-L

Cite this record

CBID:134306 http://www.chembase.cn/molecule-134306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (2Z)-but-2-enedioate hydrate
IUPAC Traditional name
disodium hydrate maleate
Synonyms
Sodium maleate hydrate
Sodium toxilate hydrate
Maleic acid disodium salt hydrate
马来酸 二钠盐 水合物
CAS Number
25880-69-7
MDL Number
MFCD00150133
PubChem SID
24897307
162228583
PubChem CID
6441686

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M9009 external link Add to cart Please log in.
Data Source Data ID
PubChem 6441686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0457325  H Acceptors
H Donor LogD (pH = 5.5) -2.603229 
LogD (pH = 7.4) -5.0078087  Log P -0.04091433 
Molar Refractivity 46.2812 cm3 Polarizability 8.887442 Å3
Polar Surface Area 80.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M9009 external link
包装
10, 25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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