![CAS 936111-69-2 5-amino-2-(((6R,7R)-7-((Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl)-4-(3-(2-aminoethyl)ureido)-1-methyl-1H-pyrazol-2-iumhydrogensulfate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/936111-69-2.gif)
CAS RN: 936111-69-2
5-amino-2-(((6R,7R)-7-((Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl)-4-(3-(2-aminoethyl)ureido)-1-methyl-1H-pyrazol-2-iumhydrogensulfate
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.20260205 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS936111-69-2
- Purity/Analytical Methods: >99.0%
936111-69-2 / (6R,7R)-3-[[5-amino-4-(2-aminoethylcarbamoylamino)-1-methylpyrazol-2-ium-2-yl]methyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrogen sulfate
Basic Information
CAS
936111-69-2
Multi CAS
Yes
Molecular Formula
C23H32N12O12S3
Molecular Weight
764.800000
Exact Mass
764.142478
InChI
InChI=1S/C23H30N12O8S2.H2O4S/c1-23(2,20(40)41)43-31-11(15-30-21(26)45-32-15)16(36)29-12-17(37)35-13(19(38)39)9(8-44-18(12)35)6-34-7-10(14(25)33(34)3)28-22(42)27-5-4-24;1-5(2,3)4/h7,12,18,25H,4-6,8,24H2,1-3H3,(H7,26,27,28,29,30,32,36,38,39,40,41,42);(H2,1,2,3,4)/b31-11-;/t12-,18-;/m1./s1
InChIKey
UJDQGRLTPBVSFN-TVNHLQOTSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
10
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
18
H-bond donors
9
Molar refractivity
171.76
TPSA
376.81
LogP / Solubility
WLOGP
-3.56
MLOGP
-3.07
XLogP3
-3.56
Consensus LogP
-3.4
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.92
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
5.5
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