CAS RN: 2182601-81-4
N3-PEG8-CH2CO2-NHS
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS2182601-81-4
- Purity/Analytical Methods: >99.0%
2182601-81-4 / (2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
Basic Information
CAS
2182601-81-4
Multi CAS
No
Molecular Formula
C22H38N4O12
Molecular Weight
550.600000
Exact Mass
550.248623
SMILES
C1CC(=O)N(C1=O)OC(=O)COCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C22H38N4O12/c23-25-24-3-4-30-5-6-31-7-8-32-9-10-33-11-12-34-13-14-35-15-16-36-17-18-37-19-22(29)38-26-20(27)1-2-21(26)28/h1-19H2
InChIKey
BWTLXAMVEGXXCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Fraction Csp3
0.86
Rotatable bonds
27
H-bond acceptors
13
Molar refractivity
127.74
TPSA
186.28
LogP / Solubility
WLOGP
0.04
MLOGP
0.07
XLogP3
-1
Consensus LogP
-0.3
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.51
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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