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CAS 1187930-58-0 5-Bromo-3-methyl-2-(2,2,2-trifluoroethoxy)pyridine molecular structure lightbox
CAS RN: 1187930-58-0

5-Bromo-3-methyl-2-(2,2,2-trifluoroethoxy)pyridine

  • Product code: SSC-018831
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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: 5g
  • 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 1187930-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1187930-58-0 / 5-bromo-3-methyl-2-(2,2,2-trifluoroethoxy)pyridine

5-bromo-3-methyl-2-(2,2,2-trifluoroethoxy)pyridine | 5-BROMO-3-METHYL-2-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE | MFCD11858508

Standard CAS: 1187930-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187930-58-0
Multi CAS
No
Molecular Formula
C8H7BrF3NO
Molecular Weight
270.050000
Exact Mass
268.966310
SMILES
CC1=CC(=CN=C1OCC(F)(F)F)Br
InChI
InChI=1S/C8H7BrF3NO/c1-5-2-6(9)3-13-7(5)14-4-8(10,11)12/h2-3H,4H2,1H3
InChIKey
LEFHFXVPBQVHRP-UHFFFAOYSA-N
Synonyms
5-bromo-3-methyl-2-(2,2,2-trifluoroethoxy)pyridine 5-BROMO-3-METHYL-2-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE MFCD11858508 SCHEMBL17316585 LEFHFXVPBQVHRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.22
TPSA
22.12

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.3
Consensus LogP
3.04
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.22
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)
-2.17

Drug-likeness / Medicinal Chemistry

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

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