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CAS 727396-60-3 1-(4-Formylphenyl)piperidine-4-carboxylic acid molecular structure lightbox
CAS RN: 727396-60-3

1-(4-Formylphenyl)piperidine-4-carboxylic acid

  • Product code: SSC-182215
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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 727396-60-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

727396-60-3 / 1-(4-formylphenyl)piperidine-4-carboxylic acid

Standard CAS: 727396-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
727396-60-3
Multi CAS
No
Molecular Formula
C13H15NO3
Molecular Weight
233.260000
Exact Mass
233.105193
InChI
InChI=1S/C13H15NO3/c15-9-10-1-3-12(4-2-10)14-7-5-11(6-8-14)13(16)17/h1-4,9,11H,5-8H2,(H,16,17)
InChIKey
CXXCXICUGGOJPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.4
TPSA
57.61

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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