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CAS 1361692-49-0 Pyridine, 2-(chloromethyl)-6-(trifluoromethoxy)- molecular structure lightbox
CAS RN: 1361692-49-0

Pyridine, 2-(chloromethyl)-6-(trifluoromethoxy)-

  • Product code: SSC-045059
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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: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1361692-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1361692-49-0 / 2-(chloromethyl)-6-(trifluoromethoxy)pyridine

Standard CAS: 1361692-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1361692-49-0
Multi CAS
No
Molecular Formula
C7H5ClF3NO
Molecular Weight
211.570000
Exact Mass
211.001176
SMILES
C1=CC(=NC(=C1)OC(F)(F)F)CCl
InChI
InChI=1S/C7H5ClF3NO/c8-4-5-2-1-3-6(12-5)13-7(9,10)11/h1-3H,4H2
InChIKey
IUNGERYPOZEOFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.48
TPSA
22.12

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.08

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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