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CAS 72547-45-6 4-oxo-4-(4-phenyl-1-piperazinyl)butanoic acid molecular structure lightbox
CAS RN: 72547-45-6

4-oxo-4-(4-phenyl-1-piperazinyl)butanoic acid

  • Product code: SSC-182043
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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 72547-45-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

72547-45-6 / 4-oxo-4-(4-phenylpiperazin-1-yl)butanoic acid

Standard CAS: 72547-45-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72547-45-6
Multi CAS
No
Molecular Formula
C14H18N2O3
Molecular Weight
262.300000
Exact Mass
262.131742
InChI
InChI=1S/C14H18N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChIKey
LAXKHGHYLUXJEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.1
TPSA
60.85

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
0.7
Consensus LogP
0.99
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-3.47

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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