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CAS RN: 1353970-77-0
1-(3-BroMoMethyl-pyrrolidin-1-yl)-ethanone
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.20250731 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1353970-77-0
- Purity/Analytical Methods: >99.0%
1353970-77-0 / 1-[3-(bromomethyl)pyrrolidin-1-yl]ethanone
Basic Information
CAS
1353970-77-0
Multi CAS
No
Molecular Formula
C7H12BrNO
Molecular Weight
206.080000
Exact Mass
205.010230
SMILES
CC(=O)N1CCC(C1)CBr
InChI
InChI=1S/C7H12BrNO/c1-6(10)9-3-2-7(4-8)5-9/h7H,2-5H2,1H3
InChIKey
ONCOFRGWHKMJIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.16
TPSA
20.31
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately 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)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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