![CAS 109402-03-1 3-benzyl-3,8-diazabicyclooctane[3.2.1]-2,q-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109402-03-1.gif)
CAS RN: 109402-03-1
3-benzyl-3,8-diazabicyclooctane[3.2.1]-2,q-dione
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.20260211 | 100mg / 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS109402-03-1
- Purity/Analytical Methods: >99.0%
109402-03-1 / 3-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione;hydrochloride
3-Benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione hydrochloride | 3-Benzyl-3,8-diazabicyclooctane[3.2.1]-2,4-dione | 3-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione;hydrochloride
Basic Information
CAS
109402-03-1
Multi CAS
No
Molecular Formula
C13H15ClN2O2
Molecular Weight
266.720000
Exact Mass
266.082205
SMILES
C1CC2C(=O)N(C(=O)C1N2)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C13H14N2O2.ClH/c16-12-10-6-7-11(14-10)13(17)15(12)8-9-4-2-1-3-5-9;/h1-5,10-11,14H,6-8H2;1H
InChIKey
VKDIEQYRKUUCMS-UHFFFAOYSA-N
Synonyms
3-Benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione hydrochloride
3-Benzyl-3,8-diazabicyclooctane[3.2.1]-2,4-dione
3-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione;hydrochloride
SCHEMBL5965738
VKDIEQYRKUUCMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.19
TPSA
49.41
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57
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
4.5
Customers Also Viewed
-
![CAS 109402-17-7 6,7,8,9-TETRAHYDRO-2”H,5”H-SPIRO[BENZO[7]ANNULENE-5,4”-IMIDAZOLIDINE]-2”,5”-DIONE molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
6,7,8,9-TETRAHYDRO-2”H,5”H-SPIRO[BENZO[7]ANNULENE-5,4”-IMIDAZOLIDINE]-2”,5”-DIONE
- CAS RN: 109402-17-7
- Product Code: starshine_CAS109402-17-7
- Purity/Analytical method: >99.0%
-
4,6-Dichloro-5-methyl-2-(methylthio)pyrimidine
- CAS RN: 109414-76-8
- Product Code: SSC-010710
-
1-benzyl-3-fluoropyrrolidin-3-yl)methanol
- CAS RN: 109416-61-7
- Product Code: starshine_CAS109416-61-7
- Purity/Analytical method: >99.0%
-
1-bromo-2-(2-methoxyethoxy)benzene
- CAS RN: 109417-60-9
- Product Code: starshine_CAS109417-60-9
- Purity/Analytical method: >99.0%
-
(9H-Fluoren-9-yl)MethOxy]Carbonyl Ile-Pro-OH
- CAS RN: 109425-47-0
- Product Code: starshine_CAS109425-47-0
- Purity/Analytical method: >99.0%
-
![CAS 109402-17-7 6,7,8,9-TETRAHYDRO-2”H,5”H-SPIRO[BENZO[7]ANNULENE-5,4”-IMIDAZOLIDINE]-2”,5”-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109402-17-7.gif)
![CAS 109425-47-0 (9H-Fluoren-9-yl)MethOxy]Carbonyl Ile-Pro-OH molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109425-47-0.gif)
![CAS 109428-53-7 2-Azabicyclo[3.3.0]octane-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/109428-53-7.gif)