CAS RN: 168317-99-5
1-(4-iodobenzoyl)pyrrolidine
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.20250727 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS168317-99-5
- Purity/Analytical Methods: >99.0%
168317-99-5 / (4-iodophenyl)-pyrrolidin-1-ylmethanone
Basic Information
CAS
168317-99-5
Multi CAS
No
Molecular Formula
C11H12INO
Molecular Weight
301.120000
Exact Mass
300.996360
SMILES
C1CCN(C1)C(=O)C2=CC=C(C=C2)I
InChI
InChI=1S/C11H12INO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
InChIKey
DJEYWACQKFNBFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
64.3
TPSA
20.31
LogP / Solubility
WLOGP
2.53
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.42
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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