CAS RN: 929974-43-6
4,4,4-TRIFLUORO-3-HYDROXY-3-(5-METHYL-2-FURYL)BUTANOIC ACID
- Product code: SSC-206948
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
929974-43-6 / 4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butanoic acid
Basic Information
CAS
929974-43-6
Multi CAS
No
Molecular Formula
C9F3H9O4
Molecular Weight
238.160000
Exact Mass
238.045293
InChI
InChI=1S/C9H9F3O4/c1-5-2-3-6(16-5)8(15,4-7(13)14)9(10,11)12/h2-3,15H,4H2,1H3,(H,13,14)
InChIKey
VBOTUWXOFROWQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.65
TPSA
70.67
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1
Consensus LogP
1.47
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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