CAS RN: 1311776-29-0
(S)-1-(3-Chloro-5-trifluoroMethyl-pyridin-2-yl)-pyrrolidin-3-ol
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.20260602 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1311776-29-0
- Purity/Analytical Methods: >99.0%
1311776-29-0 / (3S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
Basic Information
CAS
1311776-29-0
Multi CAS
No
Molecular Formula
C10H10ClF3N2O
Molecular Weight
266.650000
Exact Mass
266.043375
SMILES
C1CN(C[C@H]1O)C2=C(C=C(C=N2)C(F)(F)F)Cl
InChI
InChI=1S/C10H10ClF3N2O/c11-8-3-6(10(12,13)14)4-15-9(8)16-2-1-7(17)5-16/h3-4,7,17H,1-2,5H2/t7-/m0/s1
InChIKey
LCTHUZSMYUAYEC-ZETCQYMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.09
TPSA
36.36
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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