CAS RN: 201847-54-3
H-BETA-ALA-AMC TFA
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260423 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS201847-54-3
- Purity/Analytical Methods: >99.0%
201847-54-3 / 3-amino-N-(4-methyl-2-oxochromen-7-yl)propanamide;2,2,2-trifluoroacetic acid
Basic Information
CAS
201847-54-3
Multi CAS
No
Molecular Formula
C15H15F3N2O5
Molecular Weight
360.280000
Exact Mass
360.093306
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)CCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C13H14N2O3.C2HF3O2/c1-8-6-13(17)18-11-7-9(2-3-10(8)11)15-12(16)4-5-14;3-2(4,5)1(6)7/h2-3,6-7H,4-5,14H2,1H3,(H,15,16);(H,6,7)
InChIKey
BFXHWJNREYBZJN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
10
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
83.21
TPSA
122.63
LogP / Solubility
WLOGP
2.02
MLOGP
1.8
XLogP3
2.02
Consensus LogP
1.95
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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
2.5
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