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CAS 136366-42-2 3-broMo-4-ethyoxylbenzonitrile molecular structure lightbox
CAS RN: 136366-42-2

3-broMo-4-ethyoxylbenzonitrile

  • Product code: SSC-045436
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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: ≥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 136366-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

136366-42-2 / 3-bromo-4-ethoxybenzonitrile

Standard CAS: 136366-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136366-42-2
Multi CAS
No
Molecular Formula
C9H8BrNO
Molecular Weight
226.070000
Exact Mass
224.978930
SMILES
CCOC1=C(C=C(C=C1)C#N)Br
InChI
InChI=1S/C9H8BrNO/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5H,2H2,1H3
InChIKey
POVUENZMXWGMMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.03
TPSA
33.02

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.61
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.17

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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