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55290-68-1 molecular structure
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4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazin-1-ium-1-olate

ChemBase ID: 178834
Molecular Formular: C19H22ClN5O2
Molecular Mass: 387.86328
Monoisotopic Mass: 387.14620265
SMILES and InChIs

SMILES:
C1[N+](CCN(C1)c1cccc(c1)Cl)(CCCn1nc2n(c1=O)cccc2)[O-]
Canonical SMILES:
Clc1cccc(c1)N1CC[N+](CC1)([O-])CCCn1nc2n(c1=O)cccc2
InChI:
InChI=1S/C19H22ClN5O2/c20-16-5-3-6-17(15-16)22-10-13-25(27,14-11-22)12-4-9-24-19(26)23-8-2-1-7-18(23)21-24/h1-3,5-8,15H,4,9-14H2
InChIKey:
WPWLJYFNNKOAFU-UHFFFAOYSA-N

Cite this record

CBID:178834 http://www.chembase.cn/molecule-178834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-chlorophenyl)-1-(3-{3-oxo-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazin-1-ium-1-olate
IUPAC Traditional name
4-(3-chlorophenyl)-1-(3-{3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl}propyl)piperazin-1-ium-1-olate
Synonyms
2-[3-[4-(3-Chlorophenyl)-1-oxido-1-piperazinyl]propyl]-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
Trazodone N-Oxide
CAS Number
55290-68-1
PubChem SID
164234744
PubChem CID
46783124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T718510 external link Add to cart
PubChem 46783124 external link
Data Source Data ID Price
TRC
T718510 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.807756  H Acceptors
H Donor LogD (pH = 5.5) 2.007445 
LogD (pH = 7.4) 2.0074809  Log P 2.0074813 
Molar Refractivity 107.9245 cm3 Polarizability 39.37766 Å3
Polar Surface Area 66.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
124-130°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T718510 external link
Trazodone N-Oxide is a metabolite of Trazodone-HCl (T718500). Trazodone impurity A.

REFERENCES

REFERENCES

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  • • Garattini, S., et al.: Biochem. Pharmacol., 25, 13 (1976)
  • • Jauch, R., et al.: Arzneim.-Forsch., 26, 2084 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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