CAS RN: 198210-81-0
3-Pyrrolidinamine, 1-benzoyl- (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.20251022 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS198210-81-0
- Purity/Analytical Methods: >99.0%
198210-81-0 / (3-aminopyrrolidin-1-yl)-phenylmethanone
Basic Information
CAS
198210-81-0
Multi CAS
No
Molecular Formula
C11H14N2O
Molecular Weight
190.240000
Exact Mass
190.110613
SMILES
C1CN(CC1N)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C11H14N2O/c12-10-6-7-13(8-10)11(14)9-4-2-1-3-5-9/h1-5,10H,6-8,12H2
InChIKey
GOCPFGTXVLZUDQ-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
2
H-bond donors
1
Molar refractivity
54.94
TPSA
46.33
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.6
Consensus LogP
0.74
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.27
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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