CAS RN: 2128748-50-3
Methanesulfonato (di-tert-butyl) methylphosphino (2′-amino-1,1′-biphenyl-2-yl) palladium(II)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260319 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2128748-50-3
- Purity/Analytical Methods: >99.0%
2128748-50-3 / ditert-butyl(methyl)phosphanium;methanesulfonate;palladium(2+);(2-phenylphenyl)azanide
Basic Information
CAS
2128748-50-3
Multi CAS
No
Molecular Formula
C22H34NO3PPdS
Molecular Weight
530.000000
Exact Mass
529.103180
SMILES
CC(C)(C)[PH+](C)C(C)(C)C.CS(=O)(=O)[O-].C1=CC=C([C-]=C1)C2=CC=CC=C2[NH-].[Pd+2]
InChI
InChI=1S/C12H9N.C9H21P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-8(2,3)10(7)9(4,5)6;1-5(2,3)4;/h1-6,8-9,13H;1-7H3;1H3,(H,2,3,4);/q-2;;;+2
InChIKey
AVFBGXVXDPAQOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
124.06
TPSA
81
LogP / Solubility
WLOGP
6.42
MLOGP
5.69
XLogP3
6.42
Consensus LogP
6.18
Log S (ESOL)
-7.41
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
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
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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