![CAS 1620579-55-6 Benzenemethanol, 3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1620579-55-6.gif)
CAS RN: 1620579-55-6
Benzenemethanol, 3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]-
- Product code: SSC-069582
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 | Beijing | Inquiry |
1620579-55-6 / [3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methanol
Basic Information
CAS
1620579-55-6
Multi CAS
No
Molecular Formula
C13H8F5NO2
Molecular Weight
305.200000
Exact Mass
305.047519
SMILES
C1=CN=C(C=C1OC2=C(C=C(C=C2F)CO)F)C(F)(F)F
InChI
InChI=1S/C13H8F5NO2/c14-9-3-7(6-20)4-10(15)12(9)21-8-1-2-19-11(5-8)13(16,17)18/h1-5,20H,6H2
InChIKey
DUXJDKCZMCVGOI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.59
TPSA
42.35
LogP / Solubility
WLOGP
3.66
MLOGP
3.24
XLogP3
2.6
Consensus LogP
3.17
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.04
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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