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CAS 946409-17-2 2-[4-(BROMOMETHYL)PHENYL]-5-METHYL-1,3,4-OXADIAZOLE molecular structure lightbox
CAS RN: 946409-17-2

2-[4-(BROMOMETHYL)PHENYL]-5-METHYL-1,3,4-OXADIAZOLE

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260522 1g In stock Shanghai Inquiry
Batchno.20260403 250mg In stock Shanghai Inquiry
Batchno.20260623 5g Out of stock Inquiry
  • Product code: starshine_CAS946409-17-2
  • Purity/Analytical Methods: >99.0%
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946409-17-2 / 2-[4-(bromomethyl)phenyl]-5-methyl-1,3,4-oxadiazole

Standard CAS: 946409-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
946409-17-2
Multi CAS
No
Molecular Formula
BC10H9ORn2
Molecular Weight
253.090000
Exact Mass
251.989830
InChI
InChI=1S/C10H9BrN2O/c1-7-12-13-10(14-7)9-4-2-8(6-11)3-5-9/h2-5H,6H2,1H3
InChIKey
WVPQOCBRPIJXDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
57.1
TPSA
38.92

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.4
Consensus LogP
2.64
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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