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CAS 29074-98-4 Diethyl (2-Chlorobenzyl)phosphonate molecular structure lightbox
CAS RN: 29074-98-4

Diethyl (2-Chlorobenzyl)phosphonate

  • Product code: SSC-131285
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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: 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 29074-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

29074-98-4 / 1-chloro-2-(diethoxyphosphorylmethyl)benzene

Standard CAS: 29074-98-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29074-98-4
Multi CAS
No
Molecular Formula
C11H16CLO3P
Molecular Weight
262.670000
Exact Mass
262.052559
InChI
InChI=1S/C11H16ClO3P/c1-3-14-16(13,15-4-2)9-10-7-5-6-8-11(10)12/h5-8H,3-4,9H2,1-2H3
InChIKey
GKGLKJMZAVRUQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
66.01
TPSA
35.53

LogP / Solubility

WLOGP
4.11
MLOGP
3.62
XLogP3
2.3
Consensus LogP
3.34
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

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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