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CAS 1159976-80-3 Pyridine,2-(3-bromo-5-isoxazolyl)- molecular structure lightbox
CAS RN: 1159976-80-3

Pyridine,2-(3-bromo-5-isoxazolyl)-

  • Product code: SSC-015997
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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: 1g
  • 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 1159976-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1159976-80-3 / 3-bromo-5-pyridin-2-yl-1,2-oxazole

3-Bromo-5-(pyridin-2-yl)isoxazole | 2-(3-bromo-1,2-oxazol-5-yl)pyridine | 3-Bromo-5-(2-pyridyl)isoxazole

Standard CAS: 1159976-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159976-80-3
Multi CAS
No
Molecular Formula
C8H5BrN2O
Molecular Weight
225.040000
Exact Mass
223.958530
SMILES
C1=CC=NC(=C1)C2=CC(=NO2)Br
InChI
InChI=1S/C8H5BrN2O/c9-8-5-7(12-11-8)6-3-1-2-4-10-6/h1-5H
InChIKey
RFUOFZMNJNKRTA-UHFFFAOYSA-N
Synonyms
3-Bromo-5-(pyridin-2-yl)isoxazole 2-(3-bromo-1,2-oxazol-5-yl)pyridine 3-Bromo-5-(2-pyridyl)isoxazole SY338656

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
47.43
TPSA
38.92

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2
Consensus LogP
2.23
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.32

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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