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312611-92-0 molecular structure
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5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-8-ol

ChemBase ID: 154261
Molecular Formular: C16H21N3O2
Molecular Mass: 287.35684
Monoisotopic Mass: 287.16337693
SMILES and InChIs

SMILES:
c1cc2c(ccc(c2nc1)O)CN1CCN(CC1)CCO
Canonical SMILES:
OCCN1CCN(CC1)Cc1ccc(c2c1cccn2)O
InChI:
InChI=1S/C16H21N3O2/c20-11-10-18-6-8-19(9-7-18)12-13-3-4-15(21)16-14(13)2-1-5-17-16/h1-5,20-21H,6-12H2
InChIKey:
XIXFNVDWEWCEOI-UHFFFAOYSA-N

Cite this record

CBID:154261 http://www.chembase.cn/molecule-154261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-8-ol
IUPAC Traditional name
5-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-8-ol
Synonyms
5-[[4-(2-Hydroxyethyl)-1-piperazinyl]methyl]-8-quinolinol
VK-28
CAS Number
312611-92-0
MDL Number
MFCD06254693
PubChem SID
162248400
PubChem CID
4490594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V4264 external link Add to cart Please log in.
Data Source Data ID
PubChem 4490594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.945493  H Acceptors
H Donor LogD (pH = 5.5) -1.7918125 
LogD (pH = 7.4) -0.03130103  Log P 0.45843548 
Molar Refractivity 82.8453 cm3 Polarizability 33.397964 Å3
Polar Surface Area 59.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ~30 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
off-white solid expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H21N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V4264 external link
Biochem/physiol Actions
Neuroprotectant; brain permeable iron chelator.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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