CAS RN: 214557-89-8
3,5,7-Trifluoroadamantane-1-carboxylic acid
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-102879
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 |
214557-89-8 / 3,5,7-trifluoroadamantane-1-carboxylic acid
Basic Information
CAS
214557-89-8
Multi CAS
No
Molecular Formula
C11H13F3O2
Molecular Weight
234.210000
Exact Mass
234.086764
SMILES
C1C2(CC3(CC1(CC(C2)(C3)F)F)F)C(=O)O
InChI
InChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16)
InChIKey
QBRDOUHHJWRTHN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.29
TPSA
37.3
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
1.7
Consensus LogP
2.17
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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