CAS RN: 238431-33-9
trans-2-(4-(trifluoromethoxy)phenyl)cyclopropane-1-carboxylic acid
- Product code: SSC-116274
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 |
238431-33-9 / trans-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
Basic Information
CAS
238431-33-9
Multi CAS
No
Molecular Formula
C11H9F3O3
Molecular Weight
246.180000
Exact Mass
246.050379
SMILES
C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)17-7-3-1-6(2-4-7)8-5-9(8)10(15)16/h1-4,8-9H,5H2,(H,15,16)/t8-,9+/m0/s1
InChIKey
IYYOCNQIQCLRHF-DTWKUNHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.61
TPSA
46.53
LogP / Solubility
WLOGP
2.77
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
