![CAS 2021201-99-8 (S)-3-(tert-butyl)-4-(4′,6′-dimethoxy-[1,1′:3′,1”-terphenyl]-5′-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2021201-99-8.png)
CAS RN: 2021201-99-8
(S)-3-(tert-butyl)-4-(4′,6′-dimethoxy-[1,1′:3′,1”-terphenyl]-5′-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-095233
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: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2021201-99-8 / (3S)-3-tert-butyl-4-(2,6-dimethoxy-3,5-diphenylphenyl)-2H-1,3-benzoxaphosphole
Basic Information
CAS
2021201-99-8
Multi CAS
No
Molecular Formula
C31H31O3P
Molecular Weight
482.500000
Exact Mass
482.201082
SMILES
CC(C)(C)[P@@]1COC2=CC=CC(=C21)C3=C(C(=CC(=C3OC)C4=CC=CC=C4)C5=CC=CC=C5)OC
InChI
InChI=1S/C31H31O3P/c1-31(2,3)35-20-34-26-18-12-17-23(30(26)35)27-28(32-4)24(21-13-8-6-9-14-21)19-25(29(27)33-5)22-15-10-7-11-16-22/h6-19H,20H2,1-5H3/t35-/m1/s1
InChIKey
QNPLZIHZHBJCJB-PGUFJCEWSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
147.66
TPSA
27.69
LogP / Solubility
WLOGP
7.96
MLOGP
7.04
XLogP3
7.1
Consensus LogP
7.37
Log S (ESOL)
-8.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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