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1021868-82-5 molecular structure
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2-(naphthalen-2-yl)-1H-imidazole; oxalic acid

ChemBase ID: 132916
Molecular Formular: C15H12N2O4
Molecular Mass: 284.26678
Monoisotopic Mass: 284.07970687
SMILES and InChIs

SMILES:
c1ccc2cc(ccc2c1)c1[nH]ccn1.C(=O)(C(=O)O)O
Canonical SMILES:
c1cnc([nH]1)c1ccc2c(c1)cccc2.OC(=O)C(=O)O
InChI:
InChI=1S/C13H10N2.C2H2O4/c1-2-4-11-9-12(6-5-10(11)3-1)13-14-7-8-15-13;3-1(4)2(5)6/h1-9H,(H,14,15);(H,3,4)(H,5,6)
InChIKey:
RIKYOUPROWKIIF-UHFFFAOYSA-N

Cite this record

CBID:132916 http://www.chembase.cn/molecule-132916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(naphthalen-2-yl)-1H-imidazole; oxalic acid
IUPAC Traditional name
2-(naphthalen-2-yl)-1H-imidazole; oxalic acid
Synonyms
4,5-Dihydro-2-(2-naphthalenyl)-1H-imidazole oxalate salt
Benazoline oxalate salt
CAS Number
1021868-82-5
PubChem SID
24278268
162227193
PubChem CID
52941610

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B4555 external link Add to cart Please log in.
Data Source Data ID
PubChem 52941610 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.650936  H Acceptors
H Donor LogD (pH = 5.5) 2.196266 
LogD (pH = 7.4) 2.839478  Log P 2.8690228 
Molar Refractivity 70.5646 cm3 Polarizability 25.077435 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
H2O: ≤8 mg/mL expand Show data source
Apperance
solid expand Show data source
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 - B4555 external link
Biochem/physiol Actions
I2 imidazoline receptor agonist; has high affinity and selectivity for I2 imidazoline receptors over α-adrenoceptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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