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CAS 1240583-66-7 (S)-3-(4-FLUORO-BENZYL)-PIPERAZIN-2-ONE molecular structure lightbox
CAS RN: 1240583-66-7

(S)-3-(4-FLUORO-BENZYL)-PIPERAZIN-2-ONE

  • Product code: SSC-027814
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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: 0.25g
  • 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 1240583-66-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1240583-66-7 / (3S)-3-[(4-fluorophenyl)methyl]piperazin-2-one

Standard CAS: 1240583-66-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240583-66-7
Multi CAS
No
Molecular Formula
C11H13FN2O
Molecular Weight
208.230000
Exact Mass
208.101191
SMILES
C1CNC(=O)[C@@H](N1)CC2=CC=C(C=C2)F
InChI
InChI=1S/C11H13FN2O/c12-9-3-1-8(2-4-9)7-10-11(15)14-6-5-13-10/h1-4,10,13H,5-7H2,(H,14,15)/t10-/m0/s1
InChIKey
XQSPAQQCRGYRDS-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
54.9
TPSA
41.13

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
1
Consensus LogP
0.62
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.67

Drug-likeness / Medicinal Chemistry

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

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