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CAS 57961-48-5 Benzenebutanoic acid, 3-chloro-.alpha.,.gaMMa.-dioxo-, ethyl est molecular structure lightbox
CAS RN: 57961-48-5

Benzenebutanoic acid, 3-chloro-.alpha.,.gaMMa.-dioxo-, ethyl est

  • Product code: SSC-166162
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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 57961-48-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

57961-48-5 / ethyl 4-(3-chlorophenyl)-2,4-dioxobutanoate

Standard CAS: 57961-48-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57961-48-5
Multi CAS
Yes
Molecular Formula
C12H11CLO4
Molecular Weight
254.660000
Exact Mass
254.034587
InChI
InChI=1S/C12H11ClO4/c1-2-17-12(16)11(15)7-10(14)8-4-3-5-9(13)6-8/h3-6H,2,7H2,1H3
InChIKey
MPOQGAGGKJCZIT-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
62.04
TPSA
60.44

LogP / Solubility

WLOGP
2.04
MLOGP
1.81
XLogP3
2.5
Consensus LogP
2.12
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.82

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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