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CAS 57693-15-9 2-Chloro-3-benzylpyrazine molecular structure lightbox
CAS RN: 57693-15-9

2-Chloro-3-benzylpyrazine

  • Product code: SSC-165872
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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 57693-15-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

57693-15-9 / 2-benzyl-3-chloropyrazine

Standard CAS: 57693-15-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57693-15-9
Multi CAS
No
Molecular Formula
C11H9CLN2
Molecular Weight
204.650000
Exact Mass
204.045426
InChI
InChI=1S/C11H9ClN2/c12-11-10(13-6-7-14-11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
ZBOJSNPGBJMUSG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.29
TPSA
25.78

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

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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