CAS RN: 1236001-15-2
2-Pyridineethanol, 5-bromo-β,β-difluoro-
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.20250718 | 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1236001-15-2
- Purity/Analytical Methods: >99.0%
1236001-15-2 / 2-(5-bromo-2-pyridinyl)-2,2-difluoroethanol
Basic Information
CAS
1236001-15-2
Multi CAS
No
Molecular Formula
C7H6BrF2NO
Molecular Weight
238.030000
Exact Mass
236.960080
SMILES
C1=CC(=NC=C1Br)C(CO)(F)F
InChI
InChI=1S/C7H6BrF2NO/c8-5-1-2-6(11-3-5)7(9,10)4-12/h1-3,12H,4H2
InChIKey
GOFUGGMMYAMTII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.92
TPSA
33.12
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.3
Consensus LogP
1.64
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.8
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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