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CAS 23794-13-0 2-Bromo-1-(6-chloropyridin-3-yl)-ethanone molecular structure lightbox
CAS RN: 23794-13-0

2-Bromo-1-(6-chloropyridin-3-yl)-ethanone

  • Product code: SSC-115856
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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 23794-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

23794-13-0 / 2-bromo-1-(6-chloro-3-pyridinyl)ethanone

Standard CAS: 23794-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23794-13-0
Multi CAS
No
Molecular Formula
C7H5BrClNO
Molecular Weight
234.480000
Exact Mass
232.924300
SMILES
C1=CC(=NC=C1C(=O)CBr)Cl
InChI
InChI=1S/C7H5BrClNO/c8-3-6(11)5-1-2-7(9)10-4-5/h1-2,4H,3H2
InChIKey
ULZREOFAPZUQHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.37
TPSA
29.96

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.51

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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