CAS RN: 2152679-62-2
Acid-peg13-nhs ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2152679-62-2
- Purity/Analytical Methods: >99.0%
2152679-62-2 / 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2152679-62-2
Multi CAS
No
Molecular Formula
C34H61NO19
Molecular Weight
787.800000
Exact Mass
787.383779
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C34H61NO19/c36-31-1-2-32(37)35(31)54-34(40)4-6-42-8-10-44-12-14-46-16-18-48-20-22-50-24-26-52-28-30-53-29-27-51-25-23-49-21-19-47-17-15-45-13-11-43-9-7-41-5-3-33(38)39/h1-30H2,(H,38,39)
InChIKey
IBSDUGROMOGHLR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Fraction Csp3
0.88
Rotatable bonds
43
H-bond acceptors
18
H-bond donors
1
Molar refractivity
184.7
TPSA
220.97
LogP / Solubility
WLOGP
-0.33
MLOGP
-0.22
XLogP3
-3.3
Consensus LogP
-1.28
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-9.67
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)
-7.76
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
4
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![CAS 2152685-54-4 (R)-N-(2,6-Di([1,1′:3′,1”-terphenyl]-5′-yl)-4-oxido-7a,8,9,10,11,11a,12,13,14,15-decahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2152685-54-4.png)
![CAS 2153433-46-4 1,4-Benzenedicarbonitrile, 2,3,5,6-tetrakis[3,6-bis(1,1-dimethylethyl)-9H-carbazol-9-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2153433-46-4.png)
