![CAS 131857-25-5 1-[[(6R,7R)-7-AMino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]-1-MethylpyrrolidiniuM-d3 Chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82724614.gif)
CAS RN: 131857-25-5
1-[[(6R,7R)-7-AMino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]Methyl]-1-MethylpyrrolidiniuM-d3 Chloride
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.20250818 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS131857-25-5
- Purity/Analytical Methods: >99.0%
131857-25-5 / (6R,7R)-7-amino-8-oxo-3-[[1-(trideuteriomethyl)pyrrolidin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
Basic Information
CAS
131857-25-5
Multi CAS
No
Molecular Formula
C13H20ClN3O3S
Molecular Weight
336.850000
Exact Mass
336.110221
SMILES
[2H]C([2H])([2H])[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)N)SC2)C(=O)[O-].Cl
InChI
InChI=1S/C13H19N3O3S.ClH/c1-16(4-2-3-5-16)6-8-7-20-12-9(14)11(17)15(12)10(8)13(18)19;/h9,12H,2-7,14H2,1H3;1H/t9-,12-;/m1./s1/i1D3;
InChIKey
UVKYDOZUOXJZSR-KUDVEPGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
80.37
TPSA
86.46
LogP / Solubility
WLOGP
-1.1
MLOGP
-0.96
XLogP3
-1.1
Consensus LogP
-1.05
Log S (ESOL)
-1.02
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
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)
-5.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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