CAS RN: 201847-52-1
H-D-ALA-AMC TFA
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.20250406 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS201847-52-1
- Purity/Analytical Methods: >99.0%
201847-52-1 / (2R)-2-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
201847-52-1
Multi CAS
No
Molecular Formula
C15H15F3N2O5
Molecular Weight
360.280000
Exact Mass
360.093306
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@@H](C)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H14N2O3.C2HF3O2/c1-7-5-12(16)18-11-6-9(3-4-10(7)11)15-13(17)8(2)14;3-2(4,5)1(6)7/h3-6,8H,14H2,1-2H3,(H,15,17);(H,6,7)/t8-;/m1./s1
InChIKey
YYGKKBUKGNFDJW-DDWIOCJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
83.19
TPSA
122.63
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
2.02
Consensus LogP
1.95
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48
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
3
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