CAS RN: 1805591-98-3
5-bromo-6-(difluoromethoxy)nicotinonitrile
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.20260428 | 25mg / 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1805591-98-3
- Purity/Analytical Methods: >99.0%
1805591-98-3 / 5-bromo-6-(difluoromethoxy)pyridine-3-carbonitrile
Basic Information
CAS
1805591-98-3
Multi CAS
No
Molecular Formula
C7H3BrF2N2O
Molecular Weight
249.010000
Exact Mass
247.939680
SMILES
C1=C(C=NC(=C1Br)OC(F)F)C#N
InChI
InChI=1S/C7H3BrF2N2O/c8-5-1-4(2-11)3-12-6(5)13-7(9)10/h1,3,7H
InChIKey
DMVZVRLGLOPSCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.28
TPSA
45.91
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.5
Consensus LogP
2.29
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.59
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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