CAS RN: 220212-12-4
3-BroMo-pyrrolidine-1-carboxylic acid benzyl ester
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-105924
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
220212-12-4 / benzyl 3-bromopyrrolidine-1-carboxylate
Basic Information
CAS
220212-12-4
Multi CAS
No
Molecular Formula
C12H14BrNO2
Molecular Weight
284.150000
Exact Mass
283.020790
SMILES
C1CN(CC1Br)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
InChIKey
LWEKWWHCQBWMQC-UHFFFAOYSA-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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