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CAS 1211536-14-9 Methyl 3-bromo-5-(trifluoromethyl)-2-pyridinecarboxylate molecular structure lightbox
CAS RN: 1211536-14-9

Methyl 3-bromo-5-(trifluoromethyl)-2-pyridinecarboxylate

  • Product code: SSC-022699
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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: ＞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 1211536-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Hong Kong Inquiry

1211536-14-9 / methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate

Methyl 3-bromo-5-(trifluoromethyl)picolinate | methyl 3-bromo-5-(trifluoromethyl)-2-pyridinecarboxylate | MFCD14698000

Standard CAS: 1211536-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211536-14-9
Multi CAS
No
Molecular Formula
C8H5BrF3NO2
Molecular Weight
284.030000
Exact Mass
282.945580
SMILES
COC(=O)C1=C(C=C(C=N1)C(F)(F)F)Br
InChI
InChI=1S/C8H5BrF3NO2/c1-15-7(14)6-5(9)2-4(3-13-6)8(10,11)12/h2-3H,1H3
InChIKey
GODMRNGPQNZHPC-UHFFFAOYSA-N
Synonyms
Methyl 3-bromo-5-(trifluoromethyl)picolinate methyl 3-bromo-5-(trifluoromethyl)-2-pyridinecarboxylate MFCD14698000 methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate Methyl3-bromo-5-(trifluoromethyl)picolinate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.28
TPSA
39.19

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.57

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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