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CAS 188945-41-7 Ethyl Di-o-tolylphosphonoacetate [Horner-Emmons Reagent] molecular structure lightbox
CAS RN: 188945-41-7

Ethyl Di-o-tolylphosphonoacetate [Horner-Emmons Reagent]

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260307 200mg In stock Shanghai Inquiry
  • Product code: SSC-088038
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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 188945-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

188945-41-7 / ethyl 2-bis(2-methylphenoxy)phosphorylacetate

Standard CAS: 188945-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
188945-41-7
Multi CAS
No
Molecular Formula
C18H21O5P
Molecular Weight
348.300000
Exact Mass
348.112661
SMILES
CCOC(=O)CP(=O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C
InChI
InChI=1S/C18H21O5P/c1-4-21-18(19)13-24(20,22-16-11-7-5-9-14(16)2)23-17-12-8-6-10-15(17)3/h5-12H,4,13H2,1-3H3
InChIKey
BOEGWWFFVZDOIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
92.72
TPSA
61.83

LogP / Solubility

WLOGP
4.52
MLOGP
3.99
XLogP3
4.1
Consensus LogP
4.2
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64

Drug-likeness / Medicinal Chemistry

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

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