![CAS 1595319-98-4 S(R)]-N-[(1S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methyl-2-propanesulfinamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB16226649.gif)
CAS RN: 1595319-98-4
S(R)]-N-[(1S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methyl-2-propanesulfinamide
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-067500
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, 0.5g, 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.
1595319-98-4 / (R)-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-2-methylpropane-2-sulfinamide
Basic Information
CAS
1595319-98-4
Multi CAS
No
Molecular Formula
C24H28NOPS
Molecular Weight
409.500000
Exact Mass
409.162923
SMILES
C[C@@H](C1=CC=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3)N[S@](=O)C(C)(C)C
InChI
InChI=1S/C24H28NOPS/c1-19(25-28(26)24(2,3)4)22-17-11-12-18-23(22)27(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-19,25H,1-4H3/t19-,28+/m0/s1
InChIKey
CQTCXERPVMMUIR-HMILPKGGSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
124.59
TPSA
29.1
LogP / Solubility
WLOGP
4.56
MLOGP
4.04
XLogP3
5.3
Consensus LogP
4.63
Log S (ESOL)
-5.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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