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CAS 1256834-36-2 2-Pyridinecarboxylic acid, 4-bromo-5-chloro-, methyl ester molecular structure lightbox
CAS RN: 1256834-36-2

2-Pyridinecarboxylic acid, 4-bromo-5-chloro-, methyl ester

  • Product code: SSC-030877
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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 1256834-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry

1256834-36-2 / methyl 4-bromo-5-chloropyridine-2-carboxylate

Standard CAS: 1256834-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256834-36-2
Multi CAS
No
Molecular Formula
C7H5BrClNO2
Molecular Weight
250.480000
Exact Mass
248.919220
SMILES
COC(=O)C1=NC=C(C(=C1)Br)Cl
InChI
InChI=1S/C7H5BrClNO2/c1-12-7(11)6-2-4(8)5(9)3-10-6/h2-3H,1H3
InChIKey
QVYBWVHZDVYSTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.29
TPSA
39.19

LogP / Solubility

WLOGP
2.28
MLOGP
2.02
XLogP3
2.4
Consensus LogP
2.23
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.63

Drug-likeness / Medicinal Chemistry

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

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