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CAS 1256788-63-2 3-Pyridinecarboxylic acid, 5-broMo-6-chloro-2-Methyl-, Methyl ester molecular structure lightbox
CAS RN: 1256788-63-2

3-Pyridinecarboxylic acid, 5-broMo-6-chloro-2-Methyl-, Methyl ester

  • Product code: SSC-030632
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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 1256788-63-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1256788-63-2 / methyl 5-bromo-6-chloro-2-methylpyridine-3-carboxylate

Standard CAS: 1256788-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1256788-63-2
Multi CAS
No
Molecular Formula
C8H7BrClNO2
Molecular Weight
264.500000
Exact Mass
262.934870
SMILES
CC1=NC(=C(C=C1C(=O)OC)Br)Cl
InChI
InChI=1S/C8H7BrClNO2/c1-4-5(8(12)13-2)3-6(9)7(10)11-4/h3H,1-2H3
InChIKey
HWTIISXGHHATED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.02
TPSA
39.19

LogP / Solubility

WLOGP
2.59
MLOGP
2.29
XLogP3
2.8
Consensus LogP
2.56
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.49

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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