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CAS 18861-58-0 2-Propenoic acid, 2-cyano-3-(4-bromophenyl)-, ethyl ester molecular structure lightbox
CAS RN: 18861-58-0

2-Propenoic acid, 2-cyano-3-(4-bromophenyl)-, ethyl ester

  • Product code: SSC-087782
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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 18861-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

18861-58-0 / ethyl (E)-3-(4-bromophenyl)-2-cyanoprop-2-enoate

Standard CAS: 18861-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18861-58-0
Multi CAS
No
Molecular Formula
C12H10BrNO2
Molecular Weight
280.120000
Exact Mass
278.989490
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)Br)/C#N
InChI
InChI=1S/C12H10BrNO2/c1-2-16-12(15)10(8-14)7-9-3-5-11(13)6-4-9/h3-7H,2H2,1H3/b10-7+
InChIKey
MJGTUYOCBQBORS-JXMROGBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.37
TPSA
50.09

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36

Drug-likeness / Medicinal Chemistry

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

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