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CAS 118183-92-9 3-(4-BROMOPHENYL)-5-METHYL-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 118183-92-9

3-(4-BROMOPHENYL)-5-METHYL-1,2,4-OXADIAZOLE

  • Product code: SSC-018022
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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: 5g
  • 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 118183-92-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

118183-92-9 / 3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole

3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole | DTXSID50356408 | RefChem:274414

Standard CAS: 118183-92-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118183-92-9
Multi CAS
No
Molecular Formula
C9H7BrN2O
Molecular Weight
239.070000
Exact Mass
237.974180
SMILES
CC1=NC(=NO1)C2=CC=C(C=C2)Br
InChI
InChI=1S/C9H7BrN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
InChIKey
YWBIOYGLRGIJRT-UHFFFAOYSA-N
Synonyms
3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole DTXSID50356408 RefChem:274414 DTXCID20307467 MFCD00487341

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
52.17
TPSA
38.92

LogP / Solubility

WLOGP
2.81
MLOGP
2.48
XLogP3
3.1
Consensus LogP
2.8
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

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

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