CAS RN: 2107273-80-1
N-(m-PEG4)-N’-(Acid-PEG3)-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.20250816 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2107273-80-1
- Purity/Analytical Methods: >99.0%
2107273-80-1 / 3-[2-[2-[2-[2-[5-[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1,3-benzothiazol-2-ylidene]penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethoxy]propanoic acid chloride
Basic Information
CAS
2107273-80-1
Multi CAS
No
Molecular Formula
C37H49ClN2O9S2
Molecular Weight
765.400000
Exact Mass
764.256801
SMILES
COCCOCCOCCOCCN1C2=CC=CC=C2SC1=CC=CC=CC3=[N+](C4=CC=CC=C4S3)CCOCCOCCOCCC(=O)O.[Cl-]
InChI
InChI=1S/C37H48N2O9S2.ClH/c1-42-21-22-46-29-30-48-28-25-45-20-17-39-32-10-6-8-12-34(32)50-36(39)14-4-2-3-13-35-38(31-9-5-7-11-33(31)49-35)16-19-44-24-27-47-26-23-43-18-15-37(40)41;/h2-14H,15-30H2,1H3;1H
InChIKey
PEWXFUQTWHPFTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
15
Fraction Csp3
0.46
Rotatable bonds
27
H-bond acceptors
11
H-bond donors
1
Molar refractivity
196.96
TPSA
109.03
LogP / Solubility
WLOGP
2.44
MLOGP
2.21
XLogP3
2.44
Consensus LogP
2.36
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.9
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
No
Log Kp (skin permeation)
-5.66
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
4.5
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