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CAS 945671-51-2 4-(broMoMethyl)-2-Pyrrolidinone molecular structure lightbox
CAS RN: 945671-51-2

4-(broMoMethyl)-2-Pyrrolidinone

  • Product code: SSC-209636
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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 945671-51-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

945671-51-2 / 4-(bromomethyl)pyrrolidin-2-one

Standard CAS: 945671-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945671-51-2
Multi CAS
No
Molecular Formula
BC5H8ORn
Molecular Weight
178.030000
Exact Mass
176.978930
InChI
InChI=1S/C5H8BrNO/c6-2-4-1-5(8)7-3-4/h4H,1-3H2,(H,7,8)
InChIKey
UQOBYBZHCXBRGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.91
TPSA
29.1

LogP / Solubility

WLOGP
0.52
MLOGP
0.45
XLogP3
0.3
Consensus LogP
0.42
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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