CAS RN: 1040274-12-1
(Sa,S)-DTB-Ph-SIPHOX
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1040274-12-1
- Purity/Analytical Methods: >99.0%
1040274-12-1 / bis(3,5-ditert-butylphenyl)-[(3S)-4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
(Sa,S)-DTB-Ph-SIPHOX | bis(3,5-ditert-butylphenyl)-[(3S)-4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane | C54H64NOP
Basic Information
CAS
1040274-12-1
Multi CAS
No
Molecular Formula
C54H64NOP
Molecular Weight
774.100000
Exact Mass
773.472553
SMILES
CC(C)(C)C1=CC(=CC(=C1)P(C2=CC=CC3=C2[C@@]4(CCC5=C4C(=CC=C5)C6=N[C@H](CO6)C7=CC=CC=C7)CC3)C8=CC(=CC(=C8)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C54H64NOP/c1-50(2,3)38-28-39(51(4,5)6)31-42(30-38)57(43-32-40(52(7,8)9)29-41(33-43)53(10,11)12)46-23-17-21-37-25-27-54(48(37)46)26-24-36-20-16-22-44(47(36)54)49-55-45(34-56-49)35-18-14-13-15-19-35/h13-23,28-33,45H,24-27,34H2,1-12H3/t45-,54+/m1/s1
InChIKey
JIDAICRIWADNJH-JWRVDXLXSA-N
Synonyms
(Sa,S)-DTB-Ph-SIPHOX
bis(3,5-ditert-butylphenyl)-[(3S)-4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3,3'-spirobi[1,2-dihydroindene]-4'-yl]phosphane
C54H64NOP
MFCD31807293
J10019
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
30
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
245.48
TPSA
21.59
LogP / Solubility
WLOGP
12.33
MLOGP
10.92
XLogP3
15.4
Consensus LogP
12.88
Log S (ESOL)
-12.47
Class (ESOL)
Insoluble
Log S (Ali)
-14.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.53
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)
1.31
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
8.5
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