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147388-83-8 molecular structure
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3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole hydrochloride

ChemBase ID: 153718
Molecular Formular: C9H15ClN2O
Molecular Mass: 202.6812
Monoisotopic Mass: 202.08729079
SMILES and InChIs

SMILES:
Cc1cc(on1)[C@@H]1CCCN1C.Cl
Canonical SMILES:
CN1CCC[C@H]1c1onc(c1)C.Cl
InChI:
InChI=1S/C9H14N2O.ClH/c1-7-6-9(12-10-7)8-4-3-5-11(8)2;/h6,8H,3-5H2,1-2H3;1H/t8-;/m0./s1
InChIKey:
VOXHERKWAIEJQF-QRPNPIFTSA-N

Cite this record

CBID:153718 http://www.chembase.cn/molecule-153718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole hydrochloride
IUPAC Traditional name
3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole hydrochloride
Synonyms
3-Methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]isoxazole hydrochloride
ABT-418 hydrochloride
CAS Number
147388-83-8
MDL Number
MFCD11045960
PubChem SID
24724395
162247857
PubChem CID
10375597

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A6476 external link Add to cart Please log in.
Data Source Data ID
PubChem 10375597 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) -1.9287518  LogD (pH = 7.4) -0.15744549 
Log P 0.7961238  Molar Refractivity 47.7229 cm3
Polarizability 18.074957 Å3 Polar Surface Area 29.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble15 mg/mL expand Show data source
Apperance
powder expand Show data source
Storage Condition
desiccated expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
26/27/28 expand Show data source
Safety Statements
7/9-22-28-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P301 + P310-P302 + P350 expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C9H14N2O · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A6476 external link
Biochem/physiol Actions
Neuronal nicotinic acetylcholine receptor agonist with cognition enhancing and anxiolytic activities.
Legal Information
Subject to U.S. Patent No. 5409946 and sold under license from Abbott Laboratories.
Application
ABT-418 [(S)-3-methyl-5-(1 methyl-2-pyrrolidinyl)isoxazole hydrochloride] is a novel neuronal nicotinic acetylcholine receptor (nAChR) ligand with cognitive enhancing and anxiolytic-like activity 3- to 10-fold more potent than (-)-nicotine in rodents. ABT-418 hydrochloride has been used to study new therapeutic approaches for the treatment of Alzheimer’s disease.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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