CAS RN: 1817735-31-1
DNP-PEG4-t-butyl 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.20251028 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS1817735-31-1
- Purity/Analytical Methods: >99.0%
1817735-31-1 / tert-butyl 3-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
1817735-31-1
Multi CAS
No
Molecular Formula
C21H33N3O10
Molecular Weight
487.500000
Exact Mass
487.216594
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H33N3O10/c1-21(2,3)34-20(25)6-8-30-10-12-32-14-15-33-13-11-31-9-7-22-18-5-4-17(23(26)27)16-19(18)24(28)29/h4-5,16,22H,6-15H2,1-3H3
InChIKey
RGSWKQPPFCMJEK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
18
H-bond acceptors
11
H-bond donors
1
Molar refractivity
121.98
TPSA
161.53
LogP / Solubility
WLOGP
2.71
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.48
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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