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CAS 100442-49-7 5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole molecular structure lightbox
CAS RN: 100442-49-7

5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260629 100mg In stock Shanghai Inquiry
Batchno.20251121 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260217 250mg In stock Shanghai Inquiry
Batchno.20250902 5g In stock Shanghai Inquiry
  • Product code: SSC-001016
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 100442-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

100442-49-7 / 5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole | RefChem:531010 | 861-254-3

Standard CAS: 100442-49-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100442-49-7
Multi CAS
No
Molecular Formula
C4H2ClF3N2O
Molecular Weight
186.520000
Exact Mass
185.980775
SMILES
C(C1=NC(=NO1)C(F)(F)F)Cl
InChI
InChI=1S/C4H2ClF3N2O/c5-1-2-9-3(10-11-2)4(6,7)8/h1H2
InChIKey
WACHKVQSVMCWOH-UHFFFAOYSA-N
Synonyms
5-(chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole RefChem:531010 861-254-3 MFCD10696384 1,2,4-OXADIAZOLE, 5-(CHLOROMETHYL)-3-(TRIFLUOROMETHYL)-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
28.86
TPSA
38.92

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501

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