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CAS 1526687-31-9 4-Pyridinecarboxylic acid, 3-(1-piperazinyl)-, methyl ester molecular structure lightbox
CAS RN: 1526687-31-9

4-Pyridinecarboxylic acid, 3-(1-piperazinyl)-, methyl ester

  • Product code: SSC-062407
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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 1526687-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1526687-31-9 / methyl 3-piperazin-1-ylpyridine-4-carboxylate

Standard CAS: 1526687-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1526687-31-9
Multi CAS
No
Molecular Formula
C11H15N3O2
Molecular Weight
221.260000
Exact Mass
221.116427
SMILES
COC(=O)C1=C(C=NC=C1)N2CCNCC2
InChI
InChI=1S/C11H15N3O2/c1-16-11(15)9-2-3-13-8-10(9)14-6-4-12-5-7-14/h2-3,8,12H,4-7H2,1H3
InChIKey
YWKSZKACCZWOBT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.66
TPSA
54.46

LogP / Solubility

WLOGP
0.28
MLOGP
0.25
XLogP3
0.2
Consensus LogP
0.24
Log S (ESOL)
-1.53
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.87

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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