CAS RN: 1682653-80-0
Tetrazine-PEG5-NHS ester
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260115 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1682653-80-0
- Purity/Analytical Methods: >99.0%
1682653-80-0 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
1682653-80-0
Multi CAS
No
Molecular Formula
C27H36N6O10
Molecular Weight
604.600000
Exact Mass
604.249291
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCC(=O)NCC2=CC=C(C=C2)C3=NN=CN=N3
InChI
InChI=1S/C27H36N6O10/c34-23(28-19-21-1-3-22(4-2-21)27-31-29-20-30-32-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-26(37)43-33-24(35)5-6-25(33)36/h1-4,20H,5-19H2,(H,28,34)
InChIKey
DUPHIQYIPUTDJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
22
H-bond acceptors
14
H-bond donors
1
Molar refractivity
145.41
TPSA
190.49
LogP / Solubility
WLOGP
0.02
MLOGP
0.07
XLogP3
-2.5
Consensus LogP
-0.8
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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