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CAS 1377962-48-5 2-bromo-1-(6-methoxypyrid-3-yl)ethanone hydrobromide molecular structure lightbox
CAS RN: 1377962-48-5

2-bromo-1-(6-methoxypyrid-3-yl)ethanone hydrobromide

  • Product code: SSC-047422
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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 1377962-48-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1377962-48-5 / 2-bromo-1-(6-methoxy-3-pyridinyl)ethanone;hydrobromide

Standard CAS: 1377962-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1377962-48-5
Multi CAS
No
Molecular Formula
C8H9Br2NO2
Molecular Weight
310.970000
Exact Mass
310.897950
SMILES
COC1=NC=C(C=C1)C(=O)CBr.Br
InChI
InChI=1S/C8H8BrNO2.BrH/c1-12-8-3-2-6(5-10-8)7(11)4-9;/h2-3,5H,4H2,1H3;1H
InChIKey
GRKYXKHWXUYLMG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.24
TPSA
39.19

LogP / Solubility

WLOGP
2.25
MLOGP
1.99
XLogP3
2.25
Consensus LogP
2.16
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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