![CAS 887981-41-1 [6-(2,4-Difluorophenyl)-2-pyridyl]Methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/887981-41-1.gif)
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
887981-41-1 / [6-(2,4-difluorophenyl)-2-pyridinyl]methanol
Basic Information
CAS
887981-41-1
Multi CAS
No
Molecular Formula
C12F2H9NO
Molecular Weight
221.200000
Exact Mass
221.065220
InChI
InChI=1S/C12H9F2NO/c13-8-4-5-10(11(14)6-8)12-3-1-2-9(7-16)15-12/h1-6,16H,7H2
InChIKey
XWMFBRJXXPVFIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.51
TPSA
33.12
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
1.9
Consensus LogP
2.21
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
