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CAS 1228880-68-9 Methyl 3-broMo-5-Methylpyridine-2-carboxylate molecular structure lightbox
CAS RN: 1228880-68-9

Methyl 3-broMo-5-Methylpyridine-2-carboxylate

  • Product code: SSC-026562
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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 1228880-68-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1228880-68-9 / methyl 3-bromo-5-methylpyridine-2-carboxylate

Standard CAS: 1228880-68-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228880-68-9
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC1=CC(=C(N=C1)C(=O)OC)Br
InChI
InChI=1S/C8H8BrNO2/c1-5-3-6(9)7(10-4-5)8(11)12-2/h3-4H,1-2H3
InChIKey
WBEKRCUPWRCRGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.01
TPSA
39.19

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.75

Drug-likeness / Medicinal Chemistry

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

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