CAS RN: 2101315-36-8
Gboxin
Product Availability
Choose a grade to view its available package options.
17 package records16 with current stock5 grade groups
- Product code: starshine_CAS2101315-36-8
- Purity/Analytical Methods: >99.0%
2101315-36-8 / [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate chloride
Basic Information
CAS
2101315-36-8
Multi CAS
No
Molecular Formula
C22H33ClN2O2
Molecular Weight
393.000000
Exact Mass
392.223056
SMILES
CCC1=[N+](C2=CC=CC=C2N1CC(=O)O[C@@H]3C[C@@H](CC[C@H]3C(C)C)C)C.[Cl-]
InChI
InChI=1S/C22H33N2O2.ClH/c1-6-21-23(5)18-9-7-8-10-19(18)24(21)14-22(25)26-20-13-16(4)11-12-17(20)15(2)3;/h7-10,15-17,20H,6,11-14H2,1-5H3;1H/q+1;/p-1/t16-,17+,20-;/m1./s1
InChIKey
UBWVTCCKVGOTBG-VYZBTARASA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
103.72
TPSA
35.11
LogP / Solubility
WLOGP
1.04
MLOGP
0.94
XLogP3
1.04
Consensus LogP
1.01
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Customers Also Viewed
-
S-GBOXIN
- CAS RN: 2101317-21-7
- Product Code: starshine_CAS2101317-21-7
- Purity/Analytical method: >99.0%
-
1-Piperidinecarboxylic acid, 3-amino-5-hydroxy-, 1,1-dimethylethyl ester, (3R,5R)-rel-
- CAS RN: 2101332-43-6
- Product Code: SSC-099927
-
tert-Butyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptan-7-ylcarbamate
- CAS RN: 2101335-28-6
- Product Code: SSC-099928
-
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
- CAS RN: 2101498-92-2
- Product Code: SSC-099931
-
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride
- CAS RN: 2101498-93-3
- Product Code: SSC-099932
-
Cefazolin-13C2-15N
- CAS RN: 2101505-58-0
- Product Code: starshine_CAS2101505-58-0
- Purity/Analytical method: >99.0%
![CAS 2101335-28-6 tert-Butyl (1R,4R,7R)-2-azabicyclo[2.2.1]heptan-7-ylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101335-28-6.png)
![CAS 2101498-92-2 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101498-92-2.png)
