![CAS 2639939-72-1 1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, 4,4,8,8-tetrakis(3,5-diethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-, (3aS,8aS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2639939-72-1.gif)
CAS RN: 2639939-72-1
1,3-Dioxolo[4,5-e][1,3,2]dioxaphosphepin, 4,4,8,8-tetrakis(3,5-diethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-, (3aS,8aS)-
Product Availability
Choose a grade to view its available package options.
5 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250515 | 100mg | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20250430 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260105 | 1g | In stock | Shanghai, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20260610 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20250220 | 5g | Out of stock | Inquiry |
- Product code: starshine_CAS2639939-72-1
- Purity/Analytical Methods: >99.0%
2639939-72-1 / (3aS,8aS)-4,4,8,8-tetrakis(3,5-diethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
Basic Information
CAS
2639939-72-1
Multi CAS
No
Molecular Formula
C53H65O4P
Molecular Weight
797.100000
Exact Mass
796.462048
SMILES
CCC1=CC(=CC(=C1)C2([C@@H]3[C@@H](C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)CC)CC)C6=CC(=CC(=C6)CC)CC)OC(O3)(C)C)C7=CC(=CC(=C7)CC)CC)CC
InChI
InChI=1S/C53H65O4P/c1-11-36-24-37(12-2)29-44(28-36)52(45-30-38(13-3)25-39(14-4)31-45)49-50(55-51(9,10)54-49)53(46-32-40(15-5)26-41(16-6)33-46,47-34-42(17-7)27-43(18-8)35-47)57-58(56-52)48-22-20-19-21-23-48/h19-35,49-50H,11-18H2,1-10H3/t49-,50-/m0/s1
InChIKey
BNAMLZQDVVNLSE-WLTNIFSVSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
30
Fraction Csp3
0.43
Rotatable bonds
13
H-bond acceptors
4
Molar refractivity
241.34
TPSA
36.92
LogP / Solubility
WLOGP
12.58
MLOGP
11.14
XLogP3
14.1
Consensus LogP
12.61
Log S (ESOL)
-12.23
Class (ESOL)
Insoluble
Log S (Ali)
-15.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.84
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.35
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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