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CAS 1257852-22-4 methyl 5-bromo-1H-imidazo[4,5-b]pyridine-2-carboxylate molecular structure lightbox
CAS RN: 1257852-22-4

methyl 5-bromo-1H-imidazo[4,5-b]pyridine-2-carboxylate

  • Product code: SSC-031085
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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 1257852-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1257852-22-4 / methyl 5-bromo-1H-imidazo[4,5-b]pyridine-2-carboxylate

Standard CAS: 1257852-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1257852-22-4
Multi CAS
No
Molecular Formula
C8H6BrN3O2
Molecular Weight
256.060000
Exact Mass
254.964340
SMILES
COC(=O)C1=NC2=C(N1)C=CC(=N2)Br
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)7-10-4-2-3-5(9)11-6(4)12-7/h2-3H,1H3,(H,10,11,12)
InChIKey
QZFRYYLVBAYEHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.93
TPSA
67.87

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
2
Consensus LogP
1.61
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

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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