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1160247-92-6 molecular structure
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1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 130175
Molecular Formular: C17H12F3NO4
Molecular Mass: 351.2766896
Monoisotopic Mass: 351.07184253
SMILES and InChIs

SMILES:
COc1ccc(cc1)CN1c2ccc(cc2C(=O)C1=O)OC(F)(F)F
Canonical SMILES:
COc1ccc(cc1)CN1c2ccc(cc2C(=O)C1=O)OC(F)(F)F
InChI:
InChI=1S/C17H12F3NO4/c1-24-11-4-2-10(3-5-11)9-21-14-7-6-12(25-17(18,19)20)8-13(14)15(22)16(21)23/h2-8H,9H2,1H3
InChIKey:
CKLGZXFOLMHCMC-UHFFFAOYSA-N

Cite this record

CBID:130175 http://www.chembase.cn/molecule-130175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
1-[(4-methoxyphenyl)methyl]-5-(trifluoromethoxy)indole-2,3-dione
Synonyms
1-[(4-Methoxyphenyl)methyl]-5-(trifluoromethoxy)-1H-indole-2,3-dione
VU0238429
VU-0238429
CAS Number
1160247-92-6
MDL Number
MFCD16618396
PubChem SID
162224459
PubChem CID
42633508
CHEMBL
466253
Chemspider ID
24606034
Wikipedia Title
VU-0238429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
V4515 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.813523  LogD (pH = 7.4) 3.813523 
Log P 3.813523  Molar Refractivity 77.737 cm3
Polarizability 30.393105 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
orange powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
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
36-50/53 expand Show data source
Safety Statements
26-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H400 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H12F3NO4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - V4515 external link
Biochem/physiol Actions
VU0238429 is a selective muscarinic acetylcholine receptor 5 (M5) positive allosteric modulator; causes leftward shift in acetylcholine potency. M5 is thought to regulate cerebral blood flow, and activation of M5 may be therapeutic for Alzheimer′s disease. VU0238429 is the first reported M5-selective small molecule of any kind. It is >30-fold more selective for M5 over M1, M2, M3, and M4.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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