[email protected]
CAS 25944-79-0 Tetraethyl 1,3-benzenebisphosphonate molecular structure lightbox
CAS RN: 25944-79-0

Tetraethyl 1,3-benzenebisphosphonate

  • Product code: SSC-122657
GET A QUOTE
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
Request Bulk Quote

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 25944-79-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

25944-79-0 / 1,3-bis(diethoxyphosphoryl)benzene

Standard CAS: 25944-79-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25944-79-0
Multi CAS
No
Molecular Formula
C14H24O6P2
Molecular Weight
350.280000
Exact Mass
350.104812
SMILES
CCOP(=O)(C1=CC(=CC=C1)P(=O)(OCC)OCC)OCC
InChI
InChI=1S/C14H24O6P2/c1-5-17-21(15,18-6-2)13-10-9-11-14(12-13)22(16,19-7-3)20-8-4/h9-12H,5-8H2,1-4H3
InChIKey
DEBQIWLWPTYHKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
10
H-bond acceptors
6
Molar refractivity
87.43
TPSA
71.06

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
1.6
Consensus LogP
2.71
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Customers Also Viewed

Get In Touch

Contact Us