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CAS 1211521-17-3 1-(5-Bromo-3-methoxypyridin-2-yl)ethanone molecular structure lightbox
CAS RN: 1211521-17-3

1-(5-Bromo-3-methoxypyridin-2-yl)ethanone

  • Product code: SSC-022585
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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 1211521-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1211521-17-3 / 1-(5-bromo-3-methoxy-2-pyridinyl)ethanone

1-(5-Bromo-3-methoxypyridin-2-yl)ethanone | 1-(5-bromo-3-methoxypyridin-2-yl)ethan-1-one | MFCD18261722

Standard CAS: 1211521-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211521-17-3
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC(=O)C1=C(C=C(C=N1)Br)OC
InChI
InChI=1S/C8H8BrNO2/c1-5(11)8-7(12-2)3-6(9)4-10-8/h3-4H,1-2H3
InChIKey
YNEBOMXZZRMZEK-UHFFFAOYSA-N
Synonyms
1-(5-Bromo-3-methoxypyridin-2-yl)ethanone 1-(5-bromo-3-methoxypyridin-2-yl)ethan-1-one MFCD18261722 1-(5-Bromo-3-methoxy-2-pyridinyl)ethanone SCHEMBL21605545

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.49
TPSA
39.19

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
1.5
Consensus LogP
1.79
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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