CAS RN: 350602-08-3
4-Chloro-6-trifluoromethyl-pyridine-2-carboxylic acid methyl ester
- Product code: SSC-141763
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 |
350602-08-3 / methyl 4-chloro-6-(trifluoromethyl)pyridine-2-carboxylate
Basic Information
CAS
350602-08-3
Multi CAS
No
Molecular Formula
C8H5CLF3NO2
Molecular Weight
239.580000
Exact Mass
238.996091
InChI
InChI=1S/C8H5ClF3NO2/c1-15-7(14)5-2-4(9)3-6(13-5)8(10,11)12/h2-3H,1H3
InChIKey
QGNOZTMZBPOLGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.59
TPSA
39.19
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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