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CAS 105986-54-7 ethyl 4-(4-broMophenyl)butanoate molecular structure lightbox
CAS RN: 105986-54-7

ethyl 4-(4-broMophenyl)butanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 1g / 5g / 10g / 25g Out of stock 3-5 business days Inquiry
  • Product code: SSC-007621
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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 105986-54-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

105986-54-7 / ethyl 4-(4-bromophenyl)butanoate

Ethyl 4-(4-bromophenyl)butanoate | 4-(4-bromo-phenyl)-butyric acid ethyl ester | MFCD16037424

Standard CAS: 105986-54-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105986-54-7
Multi CAS
No
Molecular Formula
C12H15BrO2
Molecular Weight
271.150000
Exact Mass
270.025540
SMILES
CCOC(=O)CCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C12H15BrO2/c1-2-15-12(14)5-3-4-10-6-8-11(13)9-7-10/h6-9H,2-5H2,1H3
InChIKey
KCLNIIVASYXCES-UHFFFAOYSA-N
Synonyms
Ethyl 4-(4-bromophenyl)butanoate 4-(4-bromo-phenyl)-butyric acid ethyl ester MFCD16037424 ethyl4-(4-bromophenyl)butanoate SCHEMBL2291044

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
63.71
TPSA
26.3

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

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

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