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CAS 21874-61-3 Methyl 6-bromo-3-oxo-3,4-dihydropyrazine-2-carboxylate molecular structure lightbox
CAS RN: 21874-61-3

Methyl 6-bromo-3-oxo-3,4-dihydropyrazine-2-carboxylate

  • Product code: SSC-105361
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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 21874-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

21874-61-3 / methyl 5-bromo-2-oxo-1H-pyrazine-3-carboxylate

Standard CAS: 21874-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21874-61-3
Multi CAS
No
Molecular Formula
C6H5BrN2O3
Molecular Weight
233.020000
Exact Mass
231.948350
SMILES
COC(=O)C1=NC(=CNC1=O)Br
InChI
InChI=1S/C6H5BrN2O3/c1-12-6(11)4-5(10)8-2-3(7)9-4/h2H,1H3,(H,8,10)
InChIKey
HHFMFCVOODVACN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.9
TPSA
72.05

LogP / Solubility

WLOGP
0.32
MLOGP
0.28
XLogP3
0.5
Consensus LogP
0.37
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
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)
-3.91

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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