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CAS 1187385-63-2 2-(5-Bromopyridin-3-yl)-5-phenyl-1,3,4-oxadiazole molecular structure lightbox
CAS RN: 1187385-63-2

2-(5-Bromopyridin-3-yl)-5-phenyl-1,3,4-oxadiazole

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260513 1g In stock Inquiry
Batchno.20250312 5g In stock Inquiry
  • Product code: starshine_CAS1187385-63-2
  • Purity/Analytical Methods: >99.0%
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1187385-63-2 / 2-(5-bromo-3-pyridinyl)-5-phenyl-1,3,4-oxadiazole

2-(5-BROMOPYRIDIN-3-YL)-5-PHENYL-1,3,4-OXADIAZOLE | MFCD12756433 | C13H8BrN3O

Standard CAS: 1187385-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187385-63-2
Multi CAS
No
Molecular Formula
C13H8BrN3O
Molecular Weight
302.130000
Exact Mass
300.985070
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)C3=CC(=CN=C3)Br
InChI
InChI=1S/C13H8BrN3O/c14-11-6-10(7-15-8-11)13-17-16-12(18-13)9-4-2-1-3-5-9/h1-8H
InChIKey
MSUCGCFKPCQJKU-UHFFFAOYSA-N
Synonyms
2-(5-BROMOPYRIDIN-3-YL)-5-PHENYL-1,3,4-OXADIAZOLE MFCD12756433 C13H8BrN3O 3-Bromo-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyridine DTXSID10675107

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
70.67
TPSA
51.81

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
2.7
Consensus LogP
3.14
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03

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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