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CAS 1475-91-8 TETRAETHYL(1,3)-(PROPYLENE-2-ONE)BISPHOSPHONATE molecular structure lightbox
CAS RN: 1475-91-8

TETRAETHYL(1,3)-(PROPYLENE-2-ONE)BISPHOSPHONATE

  • Product code: SSC-058126
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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 1475-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1475-91-8 / 1,3-bis(diethoxyphosphoryl)propan-2-one

Standard CAS: 1475-91-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1475-91-8
Multi CAS
No
Molecular Formula
C11H24O7P2
Molecular Weight
330.250000
Exact Mass
330.099727
SMILES
CCOP(=O)(CC(=O)CP(=O)(OCC)OCC)OCC
InChI
InChI=1S/C11H24O7P2/c1-5-15-19(13,16-6-2)9-11(12)10-20(14,17-7-3)18-8-4/h5-10H2,1-4H3
InChIKey
BRZHGBNQWVVBNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
7
Molar refractivity
76.46
TPSA
88.13

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
Consensus LogP
1.94
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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