CAS Number433967-28-3
Synonyms4-Butoxy-N-(2,4-difluorophenyl)benzamide; 4-Butoxy-N-(2,4-difluorophenyl)-benzamide; VU 0357121; cc-377; VU-0357121; VU0357121
Molecular FormulaC17H17F2NO2
Molecular Weight305.319
Density1.2±0.1 g/cm3
Boiling Point338.7±42.0 °C at 760 mmHg
Symbol
Signal WordWarning
| Chemical & Physical Properties | |
|---|---|
| CAS Number | 433967-28-3 |
| Catalog No. | 2A-1170174 |
| Chinese Name | 4-丁氧基-N-(2,4-二氟苯基)苯甲酰胺 |
| Synonyms | 4-Butoxy-N-(2,4-difluorophenyl)benzamide; 4-Butoxy-N-(2,4-difluorophenyl)-benzamide; VU 0357121; cc-377; VU-0357121; VU0357121 |
| Molecular Formula | C17H17F2NO2 |
| Molecular Weight | 305.319 |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 338.7±42.0 °C at 760 mmHg |
| Water Solubility | DMSO: ≥18mg/mL |
| Storage Condition | 2-8°C |
| Application | VU0357121 is a new mGlu5R positive allosteric modulator with an EC50 of 33 nM. |
| PubChem ID | 3533603 |
| SMILES | CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 |
| InChI | InChI=1S/C17H17F2NO2/c1-2-3-10-22-14-7-4-12(5-8-14)17(21)20-16-9-6-13(18)11-15(16)19/h4-9,11H,2-3,10H2,1H3,(H,20,21) |
| InChI Key | AHCYOTLTLQTPSU-UHFFFAOYSA-N |
| Hazard Symbols | transportation |
| Bioactivity | VU0357121 is a novel positive and highly selective allosteric modulator (PAM) of mGlu5R with EC50 of 33 nM.IC50 Value: 33 nM(EC50)Target: mGluR5in vitro: VU0357121 do not bind at the MPEP allosteric site of mGlu5, thus do not possess mGlu5 NAM activity. The A809V/rmGlu5 mutation inhibited the ability of VU0357121 to shift the glutamate concentration?response curve, whereas the response to VU0357121 is not altered by the F585I/rmGlu5 mutation. VU0357121 show weaker cooperativity in the Ca2+ mobilization assay in the low-expressing HEK293A-mGlu5 cell line. in vivo: Related Catalog Research Areas >> Neurological Disease References [1]. Hammond, Alexis S.; Rodriguez, Alice L.; Townsend, Steven D. et al. Discovery of a Novel Chemical Class of mGlu5 Allosteric Ligands with Distinct Modes of Pharmacology. ACS Chemical Neuroscience (2010), 1(10), 702-716. Chemical & Physical Properties Density 1.2±0.1 g/cm3 Boiling Point 338.7±42.0 °C at 760 mmHg Molecular Formula C17H17F2NO2 Molecular Weight 305.319 Flash Point 158.7±27.9 °C Exact Mass 305.122742 PSA 38.33000 LogP 4.78 Vapour Pressure 0.0±0.7 mmHg at 25°C Index of Refraction 1.564 InChIKey AHCYOTLTLQTPSU-UHFFFAOYSA-N SMILES CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1 Storage condition 2-8°C Water Solubility DMSO: ≥18mg/mL |
| Use of | Properties Name 4-Butoxy-N-(2,4-difluorophenyl)benzamide Synonym More Synonyms VU 0357121 Biological Activity Related Catalog Research Areas >> Neurological Disease References [1]. Hammond, Alexis S.; Rodriguez, Alice L.; Townsend, Steven D. et al. Discovery of a Novel Chemical Class of mGlu5 Allosteric Ligands with Distinct Modes of Pharmacology. ACS Chemical Neuroscience (2010), 1(10), 702-716. Chemical & Physical Properties Molecular Formula C17H17F2NO2 Exact Mass 305.122742 PSA 38.33000 Index of Refraction 1.564 InChIKey AHCYOTLTLQTPSU-UHFFFAOYSA-N |
| Transport Info | Product name: Purity: 98.0% |
| MSDS Transport Info | Module 14. Shipping information 14.1 UN dangerous goods number European Land Transport Danger Regulations: 3077 International Maritime Transport Danger Regulations: 3077 International Air Transport Danger Regulations: 3077 14.2 Names specified by the United Nations (UN) European land transport hazard regulations: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (VU0357121) IMDG Code: ENVIRONMENTALLY HAZARDOUS SUBSTANCE, SOLID, N.O.S. (VU0357121) International air transport hazard regulations: Environmentally hazardous substance, solid, n.o.s. (VU0357121) 14.3 Transport hazard categories European land transport Dangerous Regulations: 9 International sea transport Dangerous Regulations: 9 International air transport Dangerous Regulations: 9 14.4 Package group European Land Transport Danger Regulations: III International Maritime Transport Danger Regulations: III International Air Transport Danger Regulations: III 14.5 Environmental hazards European Land Transport Dangerous Regulations: Yes International Maritime Transport Dangerous Regulations Maritime Pollutants: Yes International Air Transport Dangerous Regulations: Yes 14.6 Special reminder to users further information Dangerous goods are individually packaged, with liquids exceeding 5 liters or solids exceeding 5 kilograms. The outer packaging of each independent package and the combined independent inner package must have EHS on it. Identification (according to European ADR Regulation 2.2.9.1.10, IMDG Regulation 2.10.3), |
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