![CAS 1542796-11-1 2-((2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1542796-11-1.gif)
CAS RN: 1542796-11-1
2-((2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)pyridine
- Product code: SSC-063661
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 |
1542796-11-1 / 2-[(2R,3R)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3-benzoxaphosphol-2-yl]pyridine
Basic Information
CAS
1542796-11-1
Multi CAS
No
Molecular Formula
C24H26NO3P
Molecular Weight
407.400000
Exact Mass
407.165031
SMILES
CC(C)(C)[P@]1[C@@H](OC2=CC=CC(=C21)C3=C(C=CC=C3OC)OC)C4=CC=CC=N4
InChI
InChI=1S/C24H26NO3P/c1-24(2,3)29-22-16(21-18(26-4)12-9-13-19(21)27-5)10-8-14-20(22)28-23(29)17-11-6-7-15-25-17/h6-15,23H,1-5H3/t23-,29-/m1/s1
InChIKey
FQSKATGNALSNLR-RNWIMVQKSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
118.9
TPSA
40.58
LogP / Solubility
WLOGP
5.76
MLOGP
5.1
XLogP3
4.4
Consensus LogP
5.09
Log S (ESOL)
-6.19
Class (ESOL)
Insoluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
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)
-1.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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