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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1227587-31-6 / 4-bromo-5-chloro-1H-pyridin-2-one
Basic Information
CAS
1227587-31-6
Multi CAS
No
Molecular Formula
C5H3BrClNO
Molecular Weight
208.440000
Exact Mass
206.908650
SMILES
C1=C(C(=CNC1=O)Cl)Br
InChI
InChI=1S/C5H3BrClNO/c6-3-1-5(9)8-2-4(3)7/h1-2H,(H,8,9)
InChIKey
BBRYHLBHGVKBQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.77
TPSA
32.86
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1
Consensus LogP
1.46
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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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3-Pyridinecarboxaldehyde, 6-broMo-2-fluoro-
- CAS RN: 1227588-87-5
- Product Code: starshine_CAS1227588-87-5
- Purity/Analytical method: >99.0%
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