CAS RN: 177407-12-4
2-Benzothiazolemethanamine,6-fluoro-alpha-methyl-,(alphaR)-(9CI)
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.20250129 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS177407-12-4
- Purity/Analytical Methods: >99.0%
177407-12-4 / (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethanamine
Basic Information
CAS
177407-12-4
Multi CAS
No
Molecular Formula
C9H9FN2S
Molecular Weight
196.250000
Exact Mass
196.047048
SMILES
C[C@H](C1=NC2=C(S1)C=C(C=C2)F)N
InChI
InChI=1S/C9H9FN2S/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,11H2,1H3
InChIKey
LMYJCUHGXCJZJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.18
TPSA
38.91
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
1.8
Consensus LogP
2.14
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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