Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 5g, 25g, 100g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 5 In Stock | Shanghai | Inquiry |
| 10g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 1 In Stock | Beijing | Inquiry |
| 100g | >95% | 0 Out of Stock | Shenzhen | Inquiry |
461-18-7 / 4,4,4-trifluorobutan-1-ol
Basic Information
CAS
461-18-7
Multi CAS
No
Molecular Formula
C4F3H7O
Molecular Weight
128.090000
Exact Mass
128.044899
InChI
InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKey
VKRFUGHXKNNIJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.37
TPSA
20.23
LogP / Solubility
WLOGP
1.32
MLOGP
1.15
XLogP3
0.9
Consensus LogP
1.12
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-2.56
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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