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CAS 85474-75-5 4-(Piperazin-1-yl)benzoic acid molecular structure lightbox
CAS RN: 85474-75-5

4-(Piperazin-1-yl)benzoic acid

  • Product code: SSC-193882
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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: ≥97%
  • 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 85474-75-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

85474-75-5 / 4-piperazin-1-ylbenzoic acid

Standard CAS: 85474-75-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85474-75-5
Multi CAS
Yes
Molecular Formula
C11H14N2O2
Molecular Weight
206.240000
Exact Mass
206.105528
InChI
InChI=1S/C11H14N2O2/c14-11(15)9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)
InChIKey
IAGYKSQGLCAAAD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.48
TPSA
52.57

LogP / Solubility

WLOGP
0.79
MLOGP
0.7
XLogP3
-1.6
Consensus LogP
-0.04
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-3.41

Drug-likeness / Medicinal Chemistry

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

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