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56368-58-2 molecular structure
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sodium 2-(1H-imidazol-4-yl)acetate

ChemBase ID: 132810
Molecular Formular: C5H5N2NaO2
Molecular Mass: 148.09517
Monoisotopic Mass: 148.02487169
SMILES and InChIs

SMILES:
c1c(nc[nH]1)CC(=O)[O-].[Na+]
Canonical SMILES:
[O-]C(=O)Cc1c[nH]cn1.[Na+]
InChI:
InChI=1S/C5H6N2O2.Na/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
InChIKey:
JDDRCOTZMQIPOQ-UHFFFAOYSA-M

Cite this record

CBID:132810 http://www.chembase.cn/molecule-132810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-(1H-imidazol-4-yl)acetate
IUPAC Traditional name
sodium imidazole-4-acetate
Synonyms
I4AA
Imidazole-4-acetic acid sodium salt
CAS Number
56368-58-2
MDL Number
MFCD00005204
PubChem SID
24896104
162227087
PubChem CID
23692664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I7013 external link Add to cart Please log in.
Data Source Data ID
PubChem 23692664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5250373  H Acceptors
H Donor LogD (pH = 5.5) -1.425476 
LogD (pH = 7.4) -2.2428448  Log P -1.397158 
Molar Refractivity 40.7855 cm3 Polarizability 11.312838 Å3
Polar Surface Area 68.81 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 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
Storage Temperature
2-8°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I7013 external link
Biochem/physiol Actions
Competitive antagonist at GABAC receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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