CAS RN: 155862-97-8
1-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)-4-(5-(4-Methoxyphenyl)oxazol-2-yl)pyridin-1-iuM Methanesulfonate
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.20250225 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS155862-97-8
- Purity/Analytical Methods: >99.0%
155862-97-8 / methanesulfonate;1-[2-[4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium-1-yl]ethyl]pyrrole-2,5-dione
Basic Information
CAS
155862-97-8
Multi CAS
No
Molecular Formula
C22H21N3O7S
Molecular Weight
471.500000
Exact Mass
471.110021
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCN4C(=O)C=CC4=O.CS(=O)(=O)[O-]
InChI
InChI=1S/C21H18N3O4.CH4O3S/c1-27-17-4-2-15(3-5-17)18-14-22-21(28-18)16-8-10-23(11-9-16)12-13-24-19(25)6-7-20(24)26;1-5(2,3)4/h2-11,14H,12-13H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
WLUHMAZNVINQRC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
115.6
TPSA
133.72
LogP / Solubility
WLOGP
1.39
MLOGP
1.26
XLogP3
1.39
Consensus LogP
1.35
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
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)
-4.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
-
-
4-(7,8,9,10-TETRAHYDRO-5,7,7,10,10-PENTAMETHYL-5H-BENZO[E]NAPHTHO[2,3-B][1,4]DIAZEPIN-13-YL)BENZOIC ACID
- CAS RN: 155877-83-1
- Product Code: starshine_CAS155877-83-1
- Purity/Analytical method: >99.0%
-
-
4-Oxazolecarboxylicacid,2-(1-methylethyl)-,methylester(9CI)
- CAS RN: 155884-24-5
- Product Code: SSC-065136
-
![CAS 155877-83-1 4-(7,8,9,10-TETRAHYDRO-5,7,7,10,10-PENTAMETHYL-5H-BENZO[E]NAPHTHO[2,3-B][1,4]DIAZEPIN-13-YL)BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/155877-83-1.gif)
