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172476-17-4 molecular structure
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1-({5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl}methyl)pyrrolidin-1-ium-1-olate

ChemBase ID: 160570
Molecular Formular: C20H20ClN3O2
Molecular Mass: 369.8447
Monoisotopic Mass: 369.12440458
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(ccn2)Nc1ccc(c(c1)C[N+]1(CCCC1)[O-])O)Cl
Canonical SMILES:
Clc1ccc2c(c1)nccc2Nc1ccc(c(c1)C[N+]1([O-])CCCC1)O
InChI:
InChI=1S/C20H20ClN3O2/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24(26)9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)
InChIKey:
VLCOGSMGGJRHOM-UHFFFAOYSA-N

Cite this record

CBID:160570 http://www.chembase.cn/molecule-160570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-({5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl}methyl)pyrrolidin-1-ium-1-olate
IUPAC Traditional name
1-({5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl}methyl)pyrrolidin-1-ium-1-olate
Synonyms
4-[(7-Chloro-4-quinolinyl)amino]-2-[(1-oxido-1-pyrrolidinyl)methyl]phenol
4-[(7-Chloro-4-quinolinyl)amino]-2-(1-pyrrolidinylmethyl)phenol N2-Oxide
Amopyroquine N-Oxide
CAS Number
172476-17-4
PubChem SID
162254705
PubChem CID
46780377

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A634220 external link Add to cart
PubChem 46780377 external link
Data Source Data ID Price
TRC
A634220 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.096647  H Acceptors
H Donor LogD (pH = 5.5) 2.2367067 
LogD (pH = 7.4) 3.0478287  Log P 3.0941246 
Molar Refractivity 103.3798 cm3 Polarizability 40.265564 Å3
Polar Surface Area 72.03 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 - A634220 external link
A non-polar potential metabolite of Amopyroquine.

REFERENCES

REFERENCES

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  • • Aitken, D.J., et al.: Bioorg. Med. Chem. Lett., 5, 1111 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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