100957-85-5

100957-85-5 structure
100957-85-5 structure
  • Name: SORT-PGRN interaction inhibitor 1
  • Chemical Name: 2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
  • CAS Number: 100957-85-5
  • Molecular Formula: C15H18N2O2
  • Molecular Weight: 258.31600
  • Catalog: Signaling Pathways GPCR/G Protein Neurotensin Receptor
  • Create Date: 2019-01-01 16:57:42
  • Modify Date: 2024-01-09 15:36:09
  • SORT-PGRN interaction inhibitor 1 is a potent inhibitor of the sortilin-progranulin interaction with an IC50 of 2 μM[1].

Name 2-benzyl-5-tert-butylpyrazole-3-carboxylic acid
Synonyms 2-benzyl-5-tert-butyl-2H-pyrazole-3-carboxylic acid
Description SORT-PGRN interaction inhibitor 1 is a potent inhibitor of the sortilin-progranulin interaction with an IC50 of 2 μM[1].
Related Catalog
Target

IC50: 2 μM (Sortilin-progranulin interaction)[1]

In Vitro SORT-PGRN interaction inhibitor 1 (Compound 2) with sufficient potency and physicochemical properties to enable co-crystallization with sortilin[1].
References

[1]. Shawn J Stachel, et al. Identification of potent inhibitors of the sortilin-progranulin interaction. Bioorg Med Chem Lett. 2020 Sep 1;30(17):127403.

Density 1.12g/cm3
Boiling Point 438.4ºC at 760 mmHg
Melting Point 126ºC
Molecular Formula C15H18N2O2
Molecular Weight 258.31600
Flash Point 218.9ºC
Exact Mass 258.13700
PSA 55.12000
LogP 2.92710
Vapour Pressure 1.85E-08mmHg at 25°C
Index of Refraction 1.568
Name: 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:
CAS: 100957-85-5
Section 1 - Chemical Product MSDS Name:1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
100957-85-5 1-Benzyl-3-(tert-butyl)-1H-pyrazole-5- 95+% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 100957-85-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 123 - 126 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H18N2O2
Molecular Weight: 258

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents, bases, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 100957-85-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxylic acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION


Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 100957-85-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 100957-85-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 100957-85-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A
Hazard Codes Xi
Risk Phrases R36/37/38
Safety Phrases S26
HS Code 2933199090
HS Code 2933199090
Summary 2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%