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CAS 2091009-80-0 2-Pyrazinecarboxylic acid, 6-bromo-3-chloro-5-methyl-, ethyl ester molecular structure lightbox
CAS RN: 2091009-80-0

2-Pyrazinecarboxylic acid, 6-bromo-3-chloro-5-methyl-, ethyl ester

  • Product code: SSC-098635
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2091009-80-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 1 In Stock Shenzhen Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry
5g ≥95% 1 In Stock Shenzhen Inquiry

2091009-80-0 / ethyl 6-bromo-3-chloro-5-methylpyrazine-2-carboxylate

Standard CAS: 2091009-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2091009-80-0
Multi CAS
No
Molecular Formula
C8H8BrClN2O2
Molecular Weight
279.520000
Exact Mass
277.945770
SMILES
CCOC(=O)C1=NC(=C(N=C1Cl)C)Br
InChI
InChI=1S/C8H8BrClN2O2/c1-3-14-8(13)5-7(10)11-4(2)6(9)12-5/h3H2,1-2H3
InChIKey
GHRIDABVKDEQNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.44
TPSA
52.08

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.7
Consensus LogP
2.39
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-2.74

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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