CAS RN: 1289046-11-2
Pyridine, 3-bromo-2-butoxy-5-chloro-
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.20251224 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1289046-11-2
- Purity/Analytical Methods: >99.0%
1289046-11-2 / 3-bromo-2-butoxy-5-chloropyridine
Basic Information
CAS
1289046-11-2
Multi CAS
No
Molecular Formula
C9H11BrClNO
Molecular Weight
264.540000
Exact Mass
262.971250
SMILES
CCCCOC1=C(C=C(C=N1)Cl)Br
InChI
InChI=1S/C9H11BrClNO/c1-2-3-4-13-9-8(10)5-7(11)6-12-9/h5-6H,2-4H2,1H3
InChIKey
PKHBSFLLSLWITC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
57.35
TPSA
22.12
LogP / Solubility
WLOGP
3.68
MLOGP
3.24
XLogP3
3.7
Consensus LogP
3.54
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly 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)
-1.72
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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- Product Code: starshine_CAS1289050-08-3
- Purity/Analytical method: >99.0%
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