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CAS 108957-75-1 Diethyl 3,5-Dimethoxybenzylphosphonate molecular structure lightbox
CAS RN: 108957-75-1

Diethyl 3,5-Dimethoxybenzylphosphonate

  • Product code: SSC-010143
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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, 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 108957-75-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

108957-75-1 / 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene

RefChem:1083506 | Diethyl P-((3,5-dimethoxyphenyl)methyl)phosphonate | Diethyl 3,5-Dimethoxybenzylphosphonate

Standard CAS: 108957-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108957-75-1
Multi CAS
No
Molecular Formula
C13H21O5P
Molecular Weight
288.280000
Exact Mass
288.112661
SMILES
CCOP(=O)(CC1=CC(=CC(=C1)OC)OC)OCC
InChI
InChI=1S/C13H21O5P/c1-5-17-19(14,18-6-2)10-11-7-12(15-3)9-13(8-11)16-4/h7-9H,5-6,10H2,1-4H3
InChIKey
VYWCMXXBAOVBSJ-UHFFFAOYSA-N
Synonyms
RefChem:1083506 Diethyl P-((3,5-dimethoxyphenyl)methyl)phosphonate Diethyl 3,5-Dimethoxybenzylphosphonate Phosphonic acid,P-[(3,5-dimethoxyphenyl)methyl]-, diethyl ester 1-(diethoxyphosphorylmethyl)-3,5-dimethoxybenzene

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
74.11
TPSA
53.99

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
1.6
Consensus LogP
2.71
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
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)
-2.01

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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