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CAS 59870-82-5 (4-Phenyl-2-oxo-3-butenyl)phosphonic acid diethyl ester molecular structure lightbox
CAS RN: 59870-82-5

(4-Phenyl-2-oxo-3-butenyl)phosphonic acid diethyl ester

  • Product code: SSC-168443
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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 59870-82-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

59870-82-5 / (E)-1-diethoxyphosphoryl-4-phenylbut-3-en-2-one

Standard CAS: 59870-82-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59870-82-5
Multi CAS
Yes
Molecular Formula
C14H19O4P
Molecular Weight
282.270000
Exact Mass
282.102096
InChI
InChI=1S/C14H19O4P/c1-3-17-19(16,18-4-2)12-14(15)11-10-13-8-6-5-7-9-13/h5-11H,3-4,12H2,1-2H3
InChIKey
MIBDHTHXMJVXEP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
76.21
TPSA
52.6

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
2
Consensus LogP
2.89
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly 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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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