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CAS 2274804-31-6 1-Boc-2-(3-bromobenzyl)-3-pyrrolidinone molecular structure lightbox
CAS RN: 2274804-31-6

1-Boc-2-(3-bromobenzyl)-3-pyrrolidinone

  • Product code: SSC-110860
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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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2274804-31-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2274804-31-6 / tert-butyl 2-[(3-bromophenyl)methyl]-3-oxopyrrolidine-1-carboxylate

Standard CAS: 2274804-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2274804-31-6
Multi CAS
No
Molecular Formula
C16H20BrNO3
Molecular Weight
354.240000
Exact Mass
353.062660
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C1CC2=CC(=CC=C2)Br
InChI
InChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-8-7-14(19)13(18)10-11-5-4-6-12(17)9-11/h4-6,9,13H,7-8,10H2,1-3H3
InChIKey
NJIJPMUNIBCHLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
84.2
TPSA
46.61

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
3.3
Consensus LogP
3.34
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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