CAS RN: 2107273-88-9
N-(azide-PEG3)-N’-(m-PEG4)-Benzothiazole 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.20260128 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2107273-88-9
- Purity/Analytical Methods: >99.0%
2107273-88-9 / 2-[(1E,3E,5E)-5-[1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1,3-benzothiazol-3-ium chloride
Basic Information
CAS
2107273-88-9
Multi CAS
No
Molecular Formula
C39H54ClN5O7S
Molecular Weight
772.400000
Exact Mass
771.343248
SMILES
CC\1(C2=CC=CC=C2N(/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4S3)CCOCCOCCOCCOC)CCOCCOCCOCCN=[N+]=[N-])C.[Cl-]
InChI
InChI=1S/C39H54N5O7S.ClH/c1-39(2)33-11-7-8-12-34(33)43(18-21-47-26-29-50-28-25-46-20-17-41-42-40)37(39)15-5-4-6-16-38-44(35-13-9-10-14-36(35)52-38)19-22-48-27-30-51-32-31-49-24-23-45-3;/h4-16H,17-32H2,1-3H3;1H/q+1;/p-1
InChIKey
MHHLVWQRJSAVFX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
15
Fraction Csp3
0.51
Rotatable bonds
27
H-bond acceptors
10
Molar refractivity
205.89
TPSA
120.49
LogP / Solubility
WLOGP
3.5
MLOGP
3.15
XLogP3
3.5
Consensus LogP
3.38
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-4.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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