![CAS 138517-62-1 N,N’-[(1R,2R)-1,2-diphenyl-1,2-ethanediyl]bis[2-(diphenylphosphino)-BenzaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/138517-62-1.gif)
CAS RN: 138517-62-1
N,N’-[(1R,2R)-1,2-diphenyl-1,2-ethanediyl]bis[2-(diphenylphosphino)-BenzaMide
Product Availability
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7 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260401 | 100g | Out of stock | Inquiry | |
| Batchno.20250411 | 100mg | In stock | Shanghai, Shenzhen, Chengdu | Inquiry |
| Batchno.20250704 | 10g | In stock | Shanghai | Inquiry |
| Batchno.20251219 | 1g | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20251221 | 250mg | In stock | Shanghai, Shenzhen | Inquiry |
| Batchno.20260408 | 25g | Out of stock | Inquiry | |
| Batchno.20260203 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS138517-62-1
- Purity/Analytical Methods: >99.0%
138517-62-1 / 2-diphenylphosphanyl-N-[(1R,2R)-2-[(2-diphenylphosphanylbenzoyl)amino]-1,2-diphenylethyl]benzamide
Basic Information
CAS
138517-62-1
Multi CAS
No
Molecular Formula
C52H42N2O2P2
Molecular Weight
788.800000
Exact Mass
788.272153
SMILES
C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)NC(=O)C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)C6=CC=CC=C6P(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C52H42N2O2P2/c55-51(45-35-19-21-37-47(45)57(41-27-11-3-12-28-41)42-29-13-4-14-30-42)53-49(39-23-7-1-8-24-39)50(40-25-9-2-10-26-40)54-52(56)46-36-20-22-38-48(46)58(43-31-15-5-16-32-43)44-33-17-6-18-34-44/h1-38,49-50H,(H,53,55)(H,54,56)/t49-,50-/m1/s1
InChIKey
GAVLUHWIRDNCEW-CDKYPKJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
48
Fraction Csp3
0.04
Rotatable bonds
13
H-bond acceptors
2
H-bond donors
2
Molar refractivity
243.59
TPSA
58.2
LogP / Solubility
WLOGP
8.85
MLOGP
7.85
XLogP3
10.6
Consensus LogP
9.1
Log S (ESOL)
-10.06
Class (ESOL)
Insoluble
Log S (Ali)
-12.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.69
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.25
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
7.5
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