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CAS 1072206-72-4 ethyl 2-bromo-5-fluoroisonicotinate molecular structure lightbox
CAS RN: 1072206-72-4

ethyl 2-bromo-5-fluoroisonicotinate

  • Product code: SSC-008701
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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 1072206-72-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072206-72-4 / ethyl 2-bromo-5-fluoropyridine-4-carboxylate

Ethyl 2-bromo-5-fluoroisonicotinate | Ethyl2-bromo-5-fluoroisonicotinate | MFCD14698321

Standard CAS: 1072206-72-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072206-72-4
Multi CAS
No
Molecular Formula
C8H7BrFNO2
Molecular Weight
248.050000
Exact Mass
246.964420
SMILES
CCOC(=O)C1=CC(=NC=C1F)Br
InChI
InChI=1S/C8H7BrFNO2/c1-2-13-8(12)5-3-7(9)11-4-6(5)10/h3-4H,2H2,1H3
InChIKey
GUFCZLQDLILEFF-UHFFFAOYSA-N
Synonyms
Ethyl 2-bromo-5-fluoroisonicotinate Ethyl2-bromo-5-fluoroisonicotinate MFCD14698321 ethyl 2-bromo-5-fluoropyridine-4-carboxylate SCHEMBL3079283

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.85
TPSA
39.19

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.7

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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