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CAS 1280786-54-0 1-(2-Bromo-5-fluorophenyl)pyrrolidin-2-one molecular structure lightbox
CAS RN: 1280786-54-0

1-(2-Bromo-5-fluorophenyl)pyrrolidin-2-one

  • Product code: SSC-035446
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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: 5g
  • 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 1280786-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1280786-54-0 / 1-(2-bromo-5-fluorophenyl)pyrrolidin-2-one

Standard CAS: 1280786-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1280786-54-0
Multi CAS
No
Molecular Formula
C10H9BrFNO
Molecular Weight
258.090000
Exact Mass
256.985150
SMILES
C1CC(=O)N(C1)C2=C(C=CC(=C2)F)Br
InChI
InChI=1S/C10H9BrFNO/c11-8-4-3-7(12)6-9(8)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
InChIKey
YIGHXLOTIFUQBV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.69
TPSA
20.31

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.1
Consensus LogP
2.4
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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