CAS RN: 1807153-07-6
2-Chloromethyl-6-methoxy-3-trifluoromethyl-pyridine
- Product code: SSC-081858
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 |
1807153-07-6 / 2-(chloromethyl)-6-methoxy-3-(trifluoromethyl)pyridine
Basic Information
CAS
1807153-07-6
Multi CAS
No
Molecular Formula
C8H7ClF3NO
Molecular Weight
225.590000
Exact Mass
225.016826
SMILES
COC1=NC(=C(C=C1)C(F)(F)F)CCl
InChI
InChI=1S/C8H7ClF3NO/c1-14-7-3-2-5(8(10,11)12)6(4-9)13-7/h2-3H,4H2,1H3
InChIKey
BTTFGWNPWVLNNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.35
TPSA
22.12
LogP / Solubility
WLOGP
2.85
MLOGP
2.51
XLogP3
2.5
Consensus LogP
2.62
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
