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144575-47-3 molecular structure
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5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium

ChemBase ID: 105335
Molecular Formular: C7H4Cl2N4O
Molecular Mass: 231.03886
Monoisotopic Mass: 229.97621613
SMILES and InChIs

SMILES:
[NH-]c1n[n+](no1)c1cc(Cl)c(Cl)cc1
Canonical SMILES:
[NH-]c1on[n+](n1)c1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C7H4Cl2N4O/c8-5-2-1-4(3-6(5)9)13-11-7(10)14-12-13/h1-3H,(H-,10,11,12)
InChIKey:
ZXNZYANFIUGVTK-UHFFFAOYSA-N

Cite this record

CBID:105335 http://www.chembase.cn/molecule-105335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
IUPAC Traditional name
5-azanidyl-3-(3,4-dichlorophenyl)-1,2,3$l^{5},4-oxatriazol-3-ylium
Synonyms
5-Amino-3-(3,4-dichlorophenyl)-1,2,3,4-oxatriazolium chloride
GEA 3162
CAS Number
144575-47-3
PubChem SID
162092497
PubChem CID
3035443

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02159816 external link Add to cart Please log in.
Data Source Data ID
PubChem 3035443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.739254  H Acceptors
H Donor LogD (pH = 5.5) 0.8663475 
LogD (pH = 7.4) 1.2840972  Log P -0.5821197 
Molar Refractivity 71.9348 cm3 Polarizability 19.895922 Å3
Polar Surface Area 63.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159816 external link
Nitric Oxide (NO) donor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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