![CAS 1554286-40-6 4-Pentenoic acid, 1′,3′-dihydro-3′,3′-dimethyl-6-nitro-1′-[2-[(1-oxo-4-penten-1-yl)oxy]ethyl]spiro[2H-1-benzopyran-2,2′-[2H]indol]-8-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1554286-40-6.gif)
CAS RN: 1554286-40-6
4-Pentenoic acid, 1′,3′-dihydro-3′,3′-dimethyl-6-nitro-1′-[2-[(1-oxo-4-penten-1-yl)oxy]ethyl]spiro[2H-1-benzopyran-2,2′-[2H]indol]-8-yl ester
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250521 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250719 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
| Batchno.20250115 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20260606 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20260302 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1554286-40-6
- Purity/Analytical Methods: >99.0%
1554286-40-6 / 2-(3',3'-dimethyl-6-nitro-8-pent-4-enoyloxyspiro[chromene-2,2'-indole]-1'-yl)ethyl pent-4-enoate
Basic Information
CAS
1554286-40-6
Multi CAS
No
Molecular Formula
C30H32N2O7
Molecular Weight
532.600000
Exact Mass
532.220951
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)[N+](=O)[O-])OC(=O)CCC=C)CCOC(=O)CCC=C)C
InChI
InChI=1S/C30H32N2O7/c1-5-7-13-26(33)37-18-17-31-24-12-10-9-11-23(24)29(3,4)30(31)16-15-21-19-22(32(35)36)20-25(28(21)39-30)38-27(34)14-8-6-2/h5-6,9-12,15-16,19-20H,1-2,7-8,13-14,17-18H2,3-4H3
InChIKey
PCJYYMUIZJOALI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
11
H-bond acceptors
8
Molar refractivity
147.76
TPSA
108.21
LogP / Solubility
WLOGP
5.88
MLOGP
5.21
XLogP3
6.5
Consensus LogP
5.86
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.32
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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