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CAS 79563-56-7 P,P-diethyl trans-4-phosphono-2-butenoate molecular structure lightbox
CAS RN: 79563-56-7

P,P-diethyl trans-4-phosphono-2-butenoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250627 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS79563-56-7
  • Purity/Analytical Methods: >99.0%
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79563-56-7 / (E)-4-diethoxyphosphorylbut-2-enoic acid

Standard CAS: 79563-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79563-56-7
Multi CAS
No
Molecular Formula
C8H15O5P
Molecular Weight
222.180000
Exact Mass
222.065711
InChI
InChI=1S/C8H15O5P/c1-3-12-14(11,13-4-2)7-5-6-8(9)10/h5-6H,3-4,7H2,1-2H3,(H,9,10)/b6-5+
InChIKey
DUOCVKUEFFJUAV-AATRIKPKSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.5
TPSA
72.83

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
Consensus LogP
1.19
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.52
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)
-2.73

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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