CAS RN: 1289018-37-6
4-Pyridinecarboxaldehyde, 5-bromo-2-iodo-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250207 | 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289018-37-6
- Purity/Analytical Methods: >99.0%
1289018-37-6 / 5-bromo-2-iodopyridine-4-carbaldehyde
Basic Information
CAS
1289018-37-6
Multi CAS
No
Molecular Formula
C6H3BrINO
Molecular Weight
311.900000
Exact Mass
310.844270
SMILES
C1=C(C(=CN=C1I)Br)C=O
InChI
InChI=1S/C6H3BrINO/c7-5-2-9-6(8)1-4(5)3-10/h1-3H
InChIKey
DSSBPGOWSGYKJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.04
TPSA
29.96
LogP / Solubility
WLOGP
2.26
MLOGP
2
XLogP3
1.7
Consensus LogP
1.99
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
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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