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CAS 887594-04-9 3-(5-BROMO-PYRIDIN-3-YL)-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 887594-04-9

3-(5-BROMO-PYRIDIN-3-YL)-3-OXO-PROPIONITRILE

  • Product code: SSC-200410
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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 887594-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

887594-04-9 / 3-(5-bromo-3-pyridinyl)-3-oxopropanenitrile

Standard CAS: 887594-04-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887594-04-9
Multi CAS
No
Molecular Formula
BC8H5ORn2
Molecular Weight
225.040000
Exact Mass
223.958530
InChI
InChI=1S/C8H5BrN2O/c9-7-3-6(4-11-5-7)8(12)1-2-10/h3-5H,1H2
InChIKey
MIXBXJZVCUVVCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.5
TPSA
53.75

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
1.1
Consensus LogP
1.58
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72

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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