CAS RN: 446880-80-4
2-(2-BROMOPYRIDIN-4-YL)-1-(6-METHYLPYRIDIN-2-YL)ETHANONE
- Product code: SSC-152717
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
446880-80-4 / 2-(2-bromo-4-pyridinyl)-1-(6-methyl-2-pyridinyl)ethanone
Basic Information
CAS
446880-80-4
Multi CAS
No
Molecular Formula
BC13H11ORn2
Molecular Weight
291.140000
Exact Mass
290.005480
InChI
InChI=1S/C13H11BrN2O/c1-9-3-2-4-11(16-9)12(17)7-10-5-6-15-13(14)8-10/h2-6,8H,7H2,1H3
InChIKey
ANVYOPGUUTWDND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
68.95
TPSA
42.85
LogP / Solubility
WLOGP
2.97
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly 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)
-2.39
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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