CAS RN: 2107273-22-1
N-methyl-N’-(hydroxy-PEG2)-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.20260531 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2107273-22-1
- Purity/Analytical Methods: >99.0%
2107273-22-1 / 2-[2-[2-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]ethoxy]ethoxy]ethanol chloride
Basic Information
CAS
2107273-22-1
Multi CAS
No
Molecular Formula
C32H41ClN2O3
Molecular Weight
537.100000
Exact Mass
536.280571
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCOCCOCCO)(C)C)C)C.[Cl-]
InChI
InChI=1S/C32H41N2O3.ClH/c1-31(2)25-13-9-11-15-27(25)33(5)29(31)17-7-6-8-18-30-32(3,4)26-14-10-12-16-28(26)34(30)19-21-36-23-24-37-22-20-35;/h6-18,35H,19-24H2,1-5H3;1H/q+1;/p-1
InChIKey
NEMABWCDKYHROP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
152.22
TPSA
44.94
LogP / Solubility
WLOGP
2.52
MLOGP
2.25
XLogP3
2.52
Consensus LogP
2.43
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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