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CAS 1289197-78-9 2-bromo-4-chloronicotinaldehyde molecular structure lightbox
CAS RN: 1289197-78-9

2-bromo-4-chloronicotinaldehyde

  • Product code: SSC-036119
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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: ≥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 1289197-78-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1289197-78-9 / 2-bromo-4-chloropyridine-3-carbaldehyde

Standard CAS: 1289197-78-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1289197-78-9
Multi CAS
No
Molecular Formula
C6H3BrClNO
Molecular Weight
220.450000
Exact Mass
218.908650
SMILES
C1=CN=C(C(=C1Cl)C=O)Br
InChI
InChI=1S/C6H3BrClNO/c7-6-4(3-10)5(8)1-2-9-6/h1-3H
InChIKey
KCOAVFRTHTWKDO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.33
TPSA
29.96

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2
Consensus LogP
2.12
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-2.42

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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