CAS RN: 1298133-38-6
(R)-SpiroPAP-tBu
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250523 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1298133-38-6
- Purity/Analytical Methods: >99.0%
1298133-38-6 / (3R)-4'-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(4-tert-butyl-2-pyridinyl)methyl]-3,3'-spirobi[1,2-dihydroindene]-4-amine
Basic Information
CAS
1298133-38-6
Multi CAS
No
Molecular Formula
C55H71N2P
Molecular Weight
791.100000
Exact Mass
790.535487
SMILES
CC(C)(C)C1=CC(=NC=C1)CNC2=CC=CC3=C2[C@@]4(CC3)CCC5=C4C(=CC=C5)P(C6=CC(=CC(=C6)C(C)(C)C)C(C)(C)C)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C55H71N2P/c1-50(2,3)38-24-27-56-43(30-38)35-57-46-20-16-18-36-22-25-55(48(36)46)26-23-37-19-17-21-47(49(37)55)58(44-31-39(51(4,5)6)28-40(32-44)52(7,8)9)45-33-41(53(10,11)12)29-42(34-45)54(13,14)15/h16-21,24,27-34,57H,22-23,25-26,35H2,1-15H3/t55-/m1/s1
InChIKey
BFIOXLQKHYHIIN-KZRJWCEASA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
30
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
254.08
TPSA
24.92
LogP / Solubility
WLOGP
13.12
MLOGP
11.61
XLogP3
16.3
Consensus LogP
13.68
Log S (ESOL)
-13
Class (ESOL)
Insoluble
Log S (Ali)
-15.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.41
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)
1.77
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
7.5
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