![CAS 1288338-69-1 2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole hydrate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1288338-69-1.gif)
CAS RN: 1288338-69-1
2-(((3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methyl)thio)-1H-benzo[d]imidazole hydrate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 25g / 100g / 500g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1288338-69-1
- Purity/Analytical Methods: >99.0%
1288338-69-1 / 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole;hydrate
Basic Information
CAS
1288338-69-1
Multi CAS
No
Molecular Formula
C16H16F3N3O2S
Molecular Weight
371.400000
Exact Mass
371.091532
SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F.O
InChI
InChI=1S/C16H14F3N3OS.H2O/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15;/h2-7H,8-9H2,1H3,(H,21,22);1H2
InChIKey
ADZARNIUZARQEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
89.79
TPSA
82.3
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
3.68
Consensus LogP
3.54
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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