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CAS 840504-21-4 “(3aS,8aS)-4,4,8,8-tetrakis(3,5-dimethylphenyl)tetrahydro-N,N,2,2-tetramethyl-1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine” molecular structure lightbox
CAS RN: 840504-21-4

“(3aS,8aS)-4,4,8,8-tetrakis(3,5-dimethylphenyl)tetrahydro-N,N,2,2-tetramethyl-1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine”

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260104 100mg In stock Shanghai Inquiry
Batchno.20260515 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20250610 1g In stock Shanghai Inquiry
Batchno.20260430 250mg In stock Shanghai Inquiry
Batchno.20251014 5g In stock Shanghai Inquiry
  • Product code: SSC-191669
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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: 0.1g, 0.25g, 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 840504-21-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

840504-21-4 / (3aR,8aR)-4,4,8,8-tetrakis(3,5-dimethylphenyl)-N,N,2,2-tetramethyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine

Standard CAS: 840504-21-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
840504-21-4
Multi CAS
Yes
Molecular Formula
C41H50NO4P
Molecular Weight
651.800000
Exact Mass
651.347746
InChI
InChI=1S/C41H50NO4P/c1-25-13-26(2)18-33(17-25)40(34-19-27(3)14-28(4)20-34)37-38(44-39(9,10)43-37)41(46-47(45-40)42(11)12,35-21-29(5)15-30(6)22-35)36-23-31(7)16-32(8)24-36/h13-24,37-38H,1-12H3/t37-,38-/m0/s1
InChIKey
MQWIRJLCMSDPCG-UWXQCODUSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
191.83
TPSA
40.16

LogP / Solubility

WLOGP
9.7
MLOGP
8.59
XLogP3
9.3
Consensus LogP
9.2
Log S (ESOL)
-10.04
Class (ESOL)
Insoluble
Log S (Ali)
-11.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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