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 | Hong Kong | Inquiry |
1227602-82-5 / 3-bromo-2-chloropyridine-4-carbaldehyde
Basic Information
CAS
1227602-82-5
Multi CAS
No
Molecular Formula
C6H3BrClNO
Molecular Weight
220.450000
Exact Mass
218.908650
SMILES
C1=CN=C(C(=C1C=O)Br)Cl
InChI
InChI=1S/C6H3BrClNO/c7-5-4(3-10)1-2-9-6(5)8/h1-3H
InChIKey
WWNWZARYCXPQQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.33
TPSA
29.96
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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