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CAS 1211588-39-4 3-Bromo-2-chloro-4-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1211588-39-4

3-Bromo-2-chloro-4-(trifluoromethyl)pyridine

  • Product code: SSC-022857
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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: 0.1g
  • 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 1211588-39-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Shenzhen Inquiry

1211588-39-4 / 3-bromo-2-chloro-4-(trifluoromethyl)pyridine

3-BROMO-2-CHLORO-4-(TRIFLUOROMETHYL)PYRIDINE | MFCD16609902 | SCHEMBL21598657

Standard CAS: 1211588-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211588-39-4
Multi CAS
No
Molecular Formula
C6H2BrClF3N
Molecular Weight
260.440000
Exact Mass
258.901120
SMILES
C1=CN=C(C(=C1C(F)(F)F)Br)Cl
InChI
InChI=1S/C6H2BrClF3N/c7-4-3(6(9,10)11)1-2-12-5(4)8/h1-2H
InChIKey
PJQPWCYFBMOFOO-UHFFFAOYSA-N
Synonyms
3-BROMO-2-CHLORO-4-(TRIFLUOROMETHYL)PYRIDINE MFCD16609902 SCHEMBL21598657 PJQPWCYFBMOFOO-UHFFFAOYSA-N AKOS027423376

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
41.95
TPSA
12.89

LogP / Solubility

WLOGP
3.52
MLOGP
3.1
XLogP3
3.4
Consensus LogP
3.34
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-1.81

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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