CAS RN: 1253792-58-3
(S)-2-benzyl-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250420 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1253792-58-3
- Purity/Analytical Methods: >99.0%
1253792-58-3 / 2-benzyl-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
Basic Information
CAS
1253792-58-3
Multi CAS
No
Molecular Formula
C13H15N3O
Molecular Weight
229.280000
Exact Mass
229.121512
SMILES
C1C[C@H](NC1)C2=NN=C(O2)CC3=CC=CC=C3
InChI
InChI=1S/C13H15N3O/c1-2-5-10(6-3-1)9-12-15-16-13(17-12)11-7-4-8-14-11/h1-3,5-6,11,14H,4,7-9H2/t11-/m0/s1
InChIKey
HDVKEUGTTJQQPZ-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.52
TPSA
50.95
LogP / Solubility
WLOGP
2.08
MLOGP
1.84
XLogP3
1.6
Consensus LogP
1.84
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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