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CAS 215867-87-1 2-(CHLOROMETHYL)-4-(TRIFLUOROMETHYL)PYRIDINE molecular structure lightbox
CAS RN: 215867-87-1

2-(CHLOROMETHYL)-4-(TRIFLUOROMETHYL)PYRIDINE

  • Product code: SSC-103464
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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: 1g
  • 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 215867-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

215867-87-1 / 2-(chloromethyl)-4-(trifluoromethyl)pyridine

Standard CAS: 215867-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215867-87-1
Multi CAS
No
Molecular Formula
C7H5ClF3N
Molecular Weight
195.570000
Exact Mass
195.006261
SMILES
C1=CN=C(C=C1C(F)(F)F)CCl
InChI
InChI=1S/C7H5ClF3N/c8-4-6-3-5(1-2-12-6)7(9,10)11/h1-3H,4H2
InChIKey
KAGAMWQQBRRVBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
38.8
TPSA
12.89

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.2
Consensus LogP
2.51
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
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)
-1.9

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

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