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CAS 15781-71-2 Bis(2,4,6-trichlorophenyl) Methylmalonate molecular structure lightbox
CAS RN: 15781-71-2

Bis(2,4,6-trichlorophenyl) Methylmalonate

  • Product code: SSC-066559
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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, 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 15781-71-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

15781-71-2 / bis(2,4,6-trichlorophenyl) 2-methylpropanedioate

Standard CAS: 15781-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15781-71-2
Multi CAS
No
Molecular Formula
C16H8Cl6O4
Molecular Weight
476.900000
Exact Mass
475.852425
SMILES
CC(C(=O)OC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C16H8Cl6O4/c1-6(15(23)25-13-9(19)2-7(17)3-10(13)20)16(24)26-14-11(21)4-8(18)5-12(14)22/h2-6H,1H3
InChIKey
MFYQIVLDMHJIIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
103.38
TPSA
52.6

LogP / Solubility

WLOGP
6.75
MLOGP
5.98
XLogP3
7.6
Consensus LogP
6.78
Log S (ESOL)
-7.13
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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