CAS RN: 865471-20-1
2-Morpholino-5-(trifluoromethyl)benzoic acid
- Product code: SSC-195716
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
865471-20-1 / 2-morpholin-4-yl-5-(trifluoromethyl)benzoic acid
Basic Information
CAS
865471-20-1
Multi CAS
No
Molecular Formula
C12F3H12NO3
Molecular Weight
275.220000
Exact Mass
275.076928
InChI
InChI=1S/C12H12F3NO3/c13-12(14,15)8-1-2-10(9(7-8)11(17)18)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18)
InChIKey
PRECFTDWCNEEDB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.44
TPSA
49.77
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.1
Consensus LogP
2.11
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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