![CAS 2247162-97-4 (2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2-ethyl-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2247162-97-4.gif)
CAS RN: 2247162-97-4
(2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2-ethyl-2,3-dihydrobenzo[d][1,3]oxaphosphole
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-109846
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
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
2247162-97-4 / (2S,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-ethyl-2H-1,3-benzoxaphosphole
Basic Information
CAS
2247162-97-4
Multi CAS
No
Molecular Formula
C21H27O3P
Molecular Weight
358.400000
Exact Mass
358.169782
SMILES
CC[C@H]1OC2=CC=CC(=C2[P@@]1C(C)(C)C)C3=C(C=CC=C3OC)OC
InChI
InChI=1S/C21H27O3P/c1-7-18-24-17-13-8-10-14(20(17)25(18)21(2,3)4)19-15(22-5)11-9-12-16(19)23-6/h8-13,18H,7H2,1-6H3/t18-,25+/m0/s1
InChIKey
MOKJPWHEQPXKKI-AVRWGWEMSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
106
TPSA
27.69
LogP / Solubility
WLOGP
5.41
MLOGP
4.78
XLogP3
4.8
Consensus LogP
5
Log S (ESOL)
-5.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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