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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2358-29-4 / 2,3,6-trifluorobenzoic acid
Basic Information
CAS
2358-29-4
Multi CAS
No
Molecular Formula
C7H3F3O2
Molecular Weight
176.090000
Exact Mass
176.008514
SMILES
C1=CC(=C(C(=C1F)C(=O)O)F)F
InChI
InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey
MGUPHQGQNHDGNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.28
TPSA
37.3
LogP / Solubility
WLOGP
1.8
MLOGP
1.58
XLogP3
1.7
Consensus LogP
1.69
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.42
Class (SILICOS-IT)
Moderately 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)
-2.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
1-(Trifluoromethyl)cyclopropane-1-carboxylic Acid
- CAS RN: 277756-46-4
- Product Code: SSC-128132
