![CAS 141195-77-9 sodium (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl] amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene- 2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/141195-77-9.gif)
CAS RN: 141195-77-9
sodium (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-acetyl] amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene- 2-carboxylate
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.20250306 | 200mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS141195-77-9
- Purity/Analytical Methods: >99.0%
141195-77-9 / sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(2S)-oxolan-2-yl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Basic Information
CAS
141195-77-9
Multi CAS
No
Molecular Formula
C17H18N5NaO6S2
Molecular Weight
475.500000
Exact Mass
475.059620
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)[C@@H]4CCCO4)C(=O)[O-].[Na+]
InChI
InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1
InChIKey
QRIBXVGHDLFNNE-VQWMGBAQSA-M
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
5
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
2
Molar refractivity
106.1
TPSA
159.27
LogP / Solubility
WLOGP
-4.34
MLOGP
-3.78
XLogP3
-4.34
Consensus LogP
-4.15
Log S (ESOL)
0.22
Class (ESOL)
Highly soluble
Log S (Ali)
-0.33
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.13
Class (SILICOS-IT)
Highly soluble
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)
-8.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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