CAS RN: 1289109-05-2
3-Pyridinecarboxaldehyde, 5-bromo-4-hydroxy-
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.20250120 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289109-05-2
- Purity/Analytical Methods: >99.0%
1289109-05-2 / 5-bromo-4-oxo-1H-pyridine-3-carbaldehyde
Basic Information
CAS
1289109-05-2
Multi CAS
No
Molecular Formula
C6H4BrNO2
Molecular Weight
202.010000
Exact Mass
200.942540
SMILES
C1=C(C(=O)C(=CN1)Br)C=O
InChI
InChI=1S/C6H4BrNO2/c7-5-2-8-1-4(3-9)6(5)10/h1-3H,(H,8,10)
InChIKey
KPMMFNJPSDBZTB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.15
TPSA
49.93
LogP / Solubility
WLOGP
0.95
MLOGP
0.84
XLogP3
0.7
Consensus LogP
0.83
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
Class (SILICOS-IT)
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)
-3.28
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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