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CAS RN: 1353995-89-7
(S)-3-BroMo-pyrrolidine-1-carboxylic acid benzyl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250621 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1353995-89-7
- Purity/Analytical Methods: >99.0%
1353995-89-7 / benzyl (3S)-3-bromopyrrolidine-1-carboxylate
Basic Information
CAS
1353995-89-7
Multi CAS
No
Molecular Formula
C12H14BrNO2
Molecular Weight
284.150000
Exact Mass
283.020790
SMILES
C1CN(C[C@H]1Br)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C12H14BrNO2/c13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2/t11-/m0/s1
InChIKey
LWEKWWHCQBWMQC-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.53
TPSA
29.54
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-2.47
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
2
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![CAS 1353998-32-9 (S)-1-[1-(3-Fluoro-benzyl)-1H-benzoiMidazol-2-yl]-pyrrolidin-3-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62575593(1).gif)
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