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CAS 2043020-03-5 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile molecular structure lightbox
CAS RN: 2043020-03-5

3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile

  • Product code: SSC-096105
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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: 5g
  • 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 2043020-03-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

2043020-03-5 / 3-bromo-5-chloro-6-ethylpyrazine-2-carbonitrile

Standard CAS: 2043020-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2043020-03-5
Multi CAS
No
Molecular Formula
C7H5BrClN3
Molecular Weight
246.490000
Exact Mass
244.935540
SMILES
CCC1=C(N=C(C(=N1)C#N)Br)Cl
InChI
InChI=1S/C7H5BrClN3/c1-2-4-7(9)12-6(8)5(3-10)11-4/h2H2,1H3
InChIKey
HCMXNBIQKDSVNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
48.84
TPSA
49.57

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.8
Consensus LogP
2.39
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-2.57

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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