![CAS 1683581-58-9 (S)-3-(tert-butyl)-4-(2,5-diphenylcyclopenta-2,4-dien-1-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1683581-58-9.gif)
CAS RN: 1683581-58-9
(S)-3-(tert-butyl)-4-(2,5-diphenylcyclopenta-2,4-dien-1-yl)-2,3-dihydrobenzo[d][1,3]oxaphosphole
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-073387
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1683581-58-9 / 1-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-4-yl]-2,5-diphenylpyrrole
Basic Information
CAS
1683581-58-9
Multi CAS
No
Molecular Formula
C27H26NOP
Molecular Weight
411.500000
Exact Mass
411.175201
SMILES
CC(C)(C)[P@@]1COC2=CC=CC(=C21)N3C(=CC=C3C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26NOP/c1-27(2,3)30-19-29-25-16-10-15-24(26(25)30)28-22(20-11-6-4-7-12-20)17-18-23(28)21-13-8-5-9-14-21/h4-18H,19H2,1-3H3/t30-/m1/s1
InChIKey
KJXNLTFQUPGVAM-SSEXGKCCSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
23
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
128.44
TPSA
14.16
LogP / Solubility
WLOGP
7.07
MLOGP
6.24
XLogP3
6
Consensus LogP
6.44
Log S (ESOL)
-7.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.56
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)
-0.21
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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