CAS RN: 2243566-44-9
Azidoethyl-SS-propionic NHS ester
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS2243566-44-9
- Purity/Analytical Methods: >99.0%
2243566-44-9 / (2,5-dioxopyrrolidin-1-yl) 3-(2-azidoethyldisulfanyl)propanoate
Basic Information
CAS
2243566-44-9
Multi CAS
No
Molecular Formula
C9H12N4O4S2
Molecular Weight
304.400000
Exact Mass
304.029997
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCN=[N+]=[N-]
InChI
InChI=1S/C9H12N4O4S2/c10-12-11-4-6-19-18-5-3-9(16)17-13-7(14)1-2-8(13)15/h1-6H2
InChIKey
KEOGJOSSYXNLNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
70.73
TPSA
112.44
LogP / Solubility
WLOGP
1.68
MLOGP
1.49
XLogP3
0.8
Consensus LogP
1.32
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
m-PEG3-triethoxysilane
- CAS RN: 2243566-45-0
- Product Code: starshine_CAS2243566-45-0
- Purity/Analytical method: >99.0%
-
(4E)-TCO-PEG4-amine
- CAS RN: 2243569-24-4
- Product Code: starshine_CAS2243569-24-4
- Purity/Analytical method: >99.0%
-
-
Benzoic acid, 2-[[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]-
- CAS RN: 2243736-37-8
- Product Code: SSC-109486
-
-
Cu-HHB
- CAS RN: 2243781-38-4
- Product Code: starshine_CAS2243781-38-4
- Purity/Analytical method: >99.0%
![CAS 2243736-37-8 Benzoic acid, 2-[[2,6-dichloro-4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]amino]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2243736-37-8.gif)
