CAS RN: 127917-66-2
N-(2-AMINOETHYL)-5-(3-FLUOROPHENYL)-4-THIAZOLECARBOXAMIDE HYDROCHLORIDE
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.20260330 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS127917-66-2
- Purity/Analytical Methods: >99.0%
127917-66-2 / N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide;hydrochloride
Basic Information
CAS
127917-66-2
Multi CAS
No
Molecular Formula
C12H13ClFN3OS
Molecular Weight
301.770000
Exact Mass
301.045189
SMILES
C1=CC(=CC(=C1)F)C2=C(N=CS2)C(=O)NCCN.Cl
InChI
InChI=1S/C12H12FN3OS.ClH/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14;/h1-3,6-7H,4-5,14H2,(H,15,17);1H
InChIKey
RRNSPXUFTKJIEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
76.14
TPSA
68.01
LogP / Solubility
WLOGP
2.06
MLOGP
1.82
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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