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CAS 948018-58-4 Methyl 3-Fluoro-4-(4-Methyl-1-piperazinyl)benzoate molecular structure lightbox
CAS RN: 948018-58-4

Methyl 3-Fluoro-4-(4-Methyl-1-piperazinyl)benzoate

  • Product code: SSC-210009
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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 948018-58-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

948018-58-4 / methyl 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate

Standard CAS: 948018-58-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
948018-58-4
Multi CAS
No
Molecular Formula
C13FH17N2O2
Molecular Weight
252.280000
Exact Mass
252.127406
InChI
InChI=1S/C13H17FN2O2/c1-15-5-7-16(8-6-15)12-4-3-10(9-11(12)14)13(17)18-2/h3-4,9H,5-8H2,1-2H3
InChIKey
ORGNUBQJTMPFTQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.45
TPSA
32.78

LogP / Solubility

WLOGP
1.36
MLOGP
1.21
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-3.29

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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