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CAS 63417-81-2 5-(CHLOROMETHYL)-3-(2-THIENYL)-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 63417-81-2

5-(CHLOROMETHYL)-3-(2-THIENYL)-1,2,4-OXADIAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS63417-81-2
  • Purity/Analytical Methods: >99.0%
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63417-81-2 / 5-(chloromethyl)-3-thiophen-2-yl-1,2,4-oxadiazole

Standard CAS: 63417-81-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63417-81-2
Multi CAS
Yes
Molecular Formula
C7H5CLN2OS
Molecular Weight
200.650000
Exact Mass
199.981112
InChI
InChI=1S/C7H5ClN2OS/c8-4-6-9-7(10-11-6)5-2-1-3-12-5/h1-3H,4H2
InChIKey
YOUDLOUFERNGRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.17
TPSA
38.92

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
1.9
Consensus LogP
2.22
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.14

Drug-likeness / Medicinal Chemistry

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

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