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CAS 20677-12-7 Diethyl (4-Bromophenyl)phosphonate molecular structure lightbox
CAS RN: 20677-12-7

Diethyl (4-Bromophenyl)phosphonate

  • Product code: SSC-097386
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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 20677-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

20677-12-7 / 1-bromo-4-diethoxyphosphorylbenzene

Standard CAS: 20677-12-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20677-12-7
Multi CAS
No
Molecular Formula
C10H14BrO3P
Molecular Weight
293.090000
Exact Mass
291.986390
SMILES
CCOP(=O)(C1=CC=C(C=C1)Br)OCC
InChI
InChI=1S/C10H14BrO3P/c1-3-13-15(12,14-4-2)10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3
InChIKey
WBJRWCXJMRZDPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
64.63
TPSA
35.53

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
2.5
Consensus LogP
2.93
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-2.14

Drug-likeness / Medicinal Chemistry

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

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