CAS RN: 2353410-19-0
Bromoacetamido-PEG5-DOTA
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.20251002 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2353410-19-0
- Purity/Analytical Methods: >99.0%
2353410-19-0 / 2-[4-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Basic Information
CAS
2353410-19-0
Multi CAS
No
Molecular Formula
C30H55BrN6O13
Molecular Weight
787.700000
Exact Mass
786.301050
SMILES
C1CN(CCN(CCN(CCN1CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CBr)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C30H55BrN6O13/c31-21-26(38)32-1-11-46-13-15-48-17-19-50-20-18-49-16-14-47-12-2-33-27(39)22-34-3-5-35(23-28(40)41)7-9-37(25-30(44)45)10-8-36(6-4-34)24-29(42)43/h1-25H2,(H,32,38)(H,33,39)(H,40,41)(H,42,43)(H,44,45)
InChIKey
XWMVMZLIYSCGHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
0.83
Rotatable bonds
27
H-bond acceptors
14
H-bond donors
5
Molar refractivity
182.58
TPSA
229.21
LogP / Solubility
WLOGP
-2.83
MLOGP
-2.42
XLogP3
-9.2
Consensus LogP
-4.82
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.53
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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