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CAS 175711-73-6 4-(2,4-DICHLORO-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 175711-73-6

4-(2,4-DICHLORO-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTER

  • Product code: SSC-077063
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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 175711-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

175711-73-6 / methyl 4-(2,4-dichlorophenyl)-2,4-dioxobutanoate

Standard CAS: 175711-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175711-73-6
Multi CAS
No
Molecular Formula
C11H8Cl2O4
Molecular Weight
275.080000
Exact Mass
273.979964
SMILES
COC(=O)C(=O)CC(=O)C1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C11H8Cl2O4/c1-17-11(16)10(15)5-9(14)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3
InChIKey
AANFKOMMZYTNJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
62.43
TPSA
60.44

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.8
Consensus LogP
2.38
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
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)
-2.76

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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