CAS RN: 1279028-26-0
5-Bromo-N-(trans-4-hydroxycyclohexyl)-2-pyridinecarboxamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINB905242
1279028-26-0 / 5-bromo-N-(4-hydroxycyclohexyl)pyridine-2-carboxamide
Basic Information
CAS
1279028-26-0
Multi CAS
No
Molecular Formula
C12H15BrN2O2
Molecular Weight
299.160000
Exact Mass
298.031690
SMILES
C1CC(CCC1NC(=O)C2=NC=C(C=C2)Br)O
InChI
InChI=1S/C12H15BrN2O2/c13-8-1-6-11(14-7-8)12(17)15-9-2-4-10(16)5-3-9/h1,6-7,9-10,16H,2-5H2,(H,15,17)
InChIKey
JKYLXVMEMBYUFR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.67
TPSA
62.22
LogP / Solubility
WLOGP
1.88
MLOGP
1.66
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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