CAS RN: 1523617-97-1
trans-3-(Benzylamino)cyclobutanecarboxylic acid compound with 2,2,2-trifluoroacetic acid (1:1)
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.20250525 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1523617-97-1
- Purity/Analytical Methods: >99.0%
1523617-97-1 / 3-(benzylamino)cyclobutane-1-carboxylic acid;2,2,2-trifluoroacetic acid
Basic Information
CAS
1523617-97-1
Multi CAS
No
Molecular Formula
C14H16F3NO4
Molecular Weight
319.280000
Exact Mass
319.103142
SMILES
C1C(CC1NCC2=CC=CC=C2)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C12H15NO2.C2HF3O2/c14-12(15)10-6-11(7-10)13-8-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,10-11,13H,6-8H2,(H,14,15);(H,6,7)
InChIKey
HMMPJTLENADFTA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
71.12
TPSA
86.63
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
tert-Butyl 2-cyanopiperazine-1-carboxylate heMioxalate
- CAS RN: 1523617-98-2
- Product Code: starshine_CAS1523617-98-2
- Purity/Analytical method: >99.0%
-
(1-Methyl-3-oxo-cyclobutyl)carbaMic acid tert-butyl ester
- CAS RN: 1523617-99-3
- Product Code: SSC-062217
-
8-Benzyl-6-hydroxy-8-azabicyclo[3.2.1]octan-3-one
- CAS RN: 1523618-01-0
- Product Code: SSC-062218
-
2,2-Difluoro-7-azaspiro[3.5]nonane hydrochloride
- CAS RN: 1523618-02-1
- Product Code: SSC-062219
-
-
6-AMINO-2-OXA-SPIRO[3.3]HEPTANE HYDROCHLORIDE
- CAS RN: 1523618-04-3
- Product Code: SSC-062221
![CAS 1523618-01-0 8-Benzyl-6-hydroxy-8-azabicyclo[3.2.1]octan-3-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523618-01-0.gif)
![CAS 1523618-02-1 2,2-Difluoro-7-azaspiro[3.5]nonane hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523618-02-1.gif)
![CAS 1523618-04-3 6-AMINO-2-OXA-SPIRO[3.3]HEPTANE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523618-04-3.gif)