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CAS 40155-54-2 Benzenebutanoic acid, 4-broMo-.alpha.,.gaMMa.-dioxo-, ethyl este molecular structure lightbox
CAS RN: 40155-54-2

Benzenebutanoic acid, 4-broMo-.alpha.,.gaMMa.-dioxo-, ethyl este

  • Product code: SSC-148160
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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 40155-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

40155-54-2 / ethyl 4-(4-bromophenyl)-2,4-dioxobutanoate

Standard CAS: 40155-54-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40155-54-2
Multi CAS
Yes
Molecular Formula
C12H11BRO4
Molecular Weight
299.120000
Exact Mass
297.984070
InChI
InChI=1S/C12H11BrO4/c1-2-17-12(16)11(15)7-10(14)8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3
InChIKey
YAXZGVSOAFLCQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
64.73
TPSA
60.44

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.22
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-3.02

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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