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CAS 37142-39-5 4-(2-BROMOETHOXY)BENZONITRILE molecular structure lightbox
CAS RN: 37142-39-5

4-(2-BROMOETHOXY)BENZONITRILE

  • Product code: SSC-144472
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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: 0.25g
  • 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 37142-39-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

37142-39-5 / 4-(2-bromoethoxy)benzonitrile

Standard CAS: 37142-39-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
37142-39-5
Multi CAS
No
Molecular Formula
BC9H8ORn
Molecular Weight
226.070000
Exact Mass
224.978930
InChI
InChI=1S/C9H8BrNO/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKey
IVKAPFWKLFIYCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
50.45
TPSA
33.02

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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