CAS RN: 1225023-88-0
2-Propenoic acid, 3,3′-(9,10-anthracenediyl)bis-, 1,1′-bis(1,1-dimethylethyl) ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260328 | 500mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS1225023-88-0
- Purity/Analytical Methods: >99.0%
1225023-88-0 / tert-butyl 3-[10-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enoate
Basic Information
CAS
1225023-88-0
Multi CAS
No
Molecular Formula
C28H30O4
Molecular Weight
430.500000
Exact Mass
430.214409
SMILES
CC(C)(C)OC(=O)C=CC1=C2C=CC=CC2=C(C3=CC=CC=C31)C=CC(=O)OC(C)(C)C
InChI
InChI=1S/C28H30O4/c1-27(2,3)31-25(29)17-15-23-19-11-7-9-13-21(19)24(22-14-10-8-12-20(22)23)16-18-26(30)32-28(4,5)6/h7-18H,1-6H3
InChIKey
LYPLWHOQHJHYSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
14
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
131.21
TPSA
52.6
LogP / Solubility
WLOGP
6.7
MLOGP
5.93
XLogP3
6.9
Consensus LogP
6.51
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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