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CAS 29668-61-9 DIETHYL (1-CYANOETHYL)PHOSPHONATE molecular structure lightbox
CAS RN: 29668-61-9

DIETHYL (1-CYANOETHYL)PHOSPHONATE

  • Product code: SSC-132713
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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 29668-61-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

29668-61-9 / 2-diethoxyphosphorylpropanenitrile

Standard CAS: 29668-61-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29668-61-9
Multi CAS
Yes
Molecular Formula
C7H14NO3P
Molecular Weight
191.160000
Exact Mass
191.071130
InChI
InChI=1S/C7H14NO3P/c1-4-10-12(9,11-5-2)7(3)6-8/h7H,4-5H2,1-3H3
InChIKey
UMLWEPGSWQNXQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
45.93
TPSA
59.32

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
0.4
Consensus LogP
1.49
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.3
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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