CAS RN: 1227563-67-8
2-CHLORO-3-METHOXY-5-(TRIFLUOROMETHYL)PYRIDINE
- Product code: SSC-026008
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 | Shanghai | Inquiry |
1227563-67-8 / 2-chloro-3-methoxy-5-(trifluoromethyl)pyridine
Basic Information
CAS
1227563-67-8
Multi CAS
No
Molecular Formula
C7H5ClF3NO
Molecular Weight
211.570000
Exact Mass
211.001176
SMILES
COC1=C(N=CC(=C1)C(F)(F)F)Cl
InChI
InChI=1S/C7H5ClF3NO/c1-13-5-2-4(7(9,10)11)3-12-6(5)8/h2-3H,1H3
InChIKey
YEFZEHDMELRBFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
40.8
TPSA
22.12
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.7
Consensus LogP
2.63
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
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)
-2.05
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
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- CAS RN: 1227563-79-2
- Product Code: SSC-026011
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