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
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2222104-49-4 / [2-(difluoromethoxy)-3-pyridinyl]methanol
Basic Information
CAS
2222104-49-4
Multi CAS
No
Molecular Formula
C7H7F2NO2
Molecular Weight
175.130000
Exact Mass
175.044485
SMILES
C1=CC(=C(N=C1)OC(F)F)CO
InChI
InChI=1S/C7H7F2NO2/c8-7(9)12-6-5(4-11)2-1-3-10-6/h1-3,7,11H,4H2
InChIKey
ATFXXMZUESFCCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.79
TPSA
42.35
LogP / Solubility
WLOGP
1.18
MLOGP
1.03
XLogP3
1.2
Consensus LogP
1.14
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.13
Class (SILICOS-IT)
Moderately 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)
-2.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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