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1251736-86-3 molecular structure
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5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]thieno[3,2-c]pyridin-5-ium bromide

ChemBase ID: 164518
Molecular Formular: C16H13BrClNO2S
Molecular Mass: 398.70192
Monoisotopic Mass: 396.95388934
SMILES and InChIs

SMILES:
c1ccc(c(c1)C([n+]1ccc2c(c1)ccs2)C(=O)OC)Cl.[Br-]
Canonical SMILES:
COC(=O)C(c1ccccc1Cl)[n+]1ccc2c(c1)ccs2.[Br-]
InChI:
InChI=1S/C16H13ClNO2S.BrH/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;/h2-10,15H,1H3;1H/q+1;/p-1
InChIKey:
FCVLRAABMWEEHR-UHFFFAOYSA-M

Cite this record

CBID:164518 http://www.chembase.cn/molecule-164518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]thieno[3,2-c]pyridin-5-ium bromide
IUPAC Traditional name
5-[1-(2-chlorophenyl)-2-methoxy-2-oxoethyl]thieno[3,2-c]pyridin-5-ium bromide
Synonyms
5-[1-(2-Chlorophenyl)-2-methoxy-2-oxoethyl]thieno[3,2-c]pyridinium Bromide
CAS Number
1251736-86-3
PubChem SID
162258653
PubChem CID
71314784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C378370 external link Add to cart
PubChem 71314784 external link
Data Source Data ID Price
TRC
C378370 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.934874  H Acceptors
H Donor LogD (pH = 5.5) -0.14741872 
LogD (pH = 7.4) -0.14741872  Log P -0.14741872 
Molar Refractivity 83.413 cm3 Polarizability 33.5888 Å3
Polar Surface Area 30.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C378370 external link
Thieno[3,2-c]pyridinium compounds used as antimicrobial agents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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