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CAS 134161-12-9 3-Chloro-2-iodo-5-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 134161-12-9

3-Chloro-2-iodo-5-(trifluoromethyl)pyridine

  • Product code: SSC-041532
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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: ＞97%
  • 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 134161-12-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

134161-12-9 / 3-chloro-2-iodo-5-(trifluoromethyl)pyridine

Standard CAS: 134161-12-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134161-12-9
Multi CAS
No
Molecular Formula
C6H2ClF3IN
Molecular Weight
307.440000
Exact Mass
306.887260
SMILES
C1=C(C=NC(=C1Cl)I)C(F)(F)F
InChI
InChI=1S/C6H2ClF3IN/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H
InChIKey
XUKSELWKZDQLON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
46.97
TPSA
12.89

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3
Consensus LogP
3.11
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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