CAS RN: 2107273-48-1
Bis-(N,N’-PEG4-NHS ester)-Cy5
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250507 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2107273-48-1
- Purity/Analytical Methods: >99.0%
2107273-48-1 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[5-[1-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate chloride
Basic Information
CAS
2107273-48-1
Multi CAS
No
Molecular Formula
C55H73ClN4O16
Molecular Weight
1081.600000
Exact Mass
1080.471010
SMILES
CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3CCOCCOCCOCCOCCC(=O)ON5C(=O)CCC5=O)(C)C)CCOCCOCCOCCOCCC(=O)ON6C(=O)CCC6=O)C.[Cl-]
InChI
InChI=1S/C55H73N4O16.ClH/c1-54(2)42-12-8-10-14-44(42)56(24-28-68-32-36-72-40-38-70-34-30-66-26-22-52(64)74-58-48(60)18-19-49(58)61)46(54)16-6-5-7-17-47-55(3,4)43-13-9-11-15-45(43)57(47)25-29-69-33-37-73-41-39-71-35-31-67-27-23-53(65)75-59-50(62)20-21-51(59)63;/h5-17H,18-41H2,1-4H3;1H/q+1;/p-1
InChIKey
WEBFOGFOTIHXBB-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
76
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
35
H-bond acceptors
17
Molar refractivity
272.58
TPSA
207.45
LogP / Solubility
WLOGP
1.99
MLOGP
1.86
XLogP3
1.99
Consensus LogP
1.95
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.54
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
No
Log Kp (skin permeation)
-7.91
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
5.5
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