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CAS 170456-82-3 4-BroMo-1-tosylpyrrolidin-3-one molecular structure lightbox
CAS RN: 170456-82-3

4-BroMo-1-tosylpyrrolidin-3-one

  • Product code: SSC-075026
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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 170456-82-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

170456-82-3 / 4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one

Standard CAS: 170456-82-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170456-82-3
Multi CAS
No
Molecular Formula
C11H12BrNO3S
Molecular Weight
318.190000
Exact Mass
316.972130
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(C(=O)C2)Br
InChI
InChI=1S/C11H12BrNO3S/c1-8-2-4-9(5-3-8)17(15,16)13-6-10(12)11(14)7-13/h2-5,10H,6-7H2,1H3
InChIKey
GZHSUXXRBWNDMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.66
TPSA
54.45

LogP / Solubility

WLOGP
1.33
MLOGP
1.19
XLogP3
1.9
Consensus LogP
1.47
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-3.72

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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