CAS RN: 1820647-12-8
2-tert-ButoxycarbonylaMino-4,5,6,7-tetrahydro-benzothiazole-6-carboxylic acid ethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250609 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1820647-12-8
- Purity/Analytical Methods: >99.0%
1820647-12-8 / ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
Basic Information
CAS
1820647-12-8
Multi CAS
No
Molecular Formula
C15H22N2O4S
Molecular Weight
326.400000
Exact Mass
326.130028
SMILES
CCOC(=O)C1CCC2=C(C1)SC(=N2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H22N2O4S/c1-5-20-12(18)9-6-7-10-11(8-9)22-13(16-10)17-14(19)21-15(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,19)
InChIKey
GVLNPESDGWKYEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.12
TPSA
77.52
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.8
Consensus LogP
2.92
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Customers Also Viewed
-
![CAS 1820647-54-8 1-tert-Butyl 6-ethyl 2,3-dihydro-1H-imidazo[1,2-b]pyrazole-1,6-dicarboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1-tert-Butyl 6-ethyl 2,3-dihydro-1H-imidazo[1,2-b]pyrazole-1,6-dicarboxylate
- CAS RN: 1820647-54-8
- Product Code: SSC-082855
-
3-AMino-3-[2,4-bis(benzyloxy)phenyl]propanoic Acid
- CAS RN: 1820648-21-2
- Product Code: SSC-082857
-
3-Methoxy-8-azabicyclo[3.2.1]octane hydrochloride
- CAS RN: 1820649-01-1
- Product Code: SSC-082859
-
-
3-Fluoro-3-Methylpiperidine Hydrochloride(WX601337)
- CAS RN: 1820650-42-7
- Product Code: starshine_CAS1820650-42-7
- Purity/Analytical method: >99.0%
-
N-(Azetidin-3-yl)-1-methyl-1H-pyrazol-4-amine dihydrochloride
- CAS RN: 1820651-25-9
- Product Code: SSC-082863
![CAS 1820647-54-8 1-tert-Butyl 6-ethyl 2,3-dihydro-1H-imidazo[1,2-b]pyrazole-1,6-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1820647-54-8.gif)
![CAS 1820648-21-2 3-AMino-3-[2,4-bis(benzyloxy)phenyl]propanoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42683542.gif)
![CAS 1820649-01-1 3-Methoxy-8-azabicyclo[3.2.1]octane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1820649-01-1.gif)
