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CAS 1354355-86-4 5-(4-(tert-butoxycarbonyl)piperazin-1-yl)picolinic acid molecular structure lightbox
CAS RN: 1354355-86-4

5-(4-(tert-butoxycarbonyl)piperazin-1-yl)picolinic acid

  • Product code: SSC-043754
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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 1354355-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

1354355-86-4 / 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid

Standard CAS: 1354355-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354355-86-4
Multi CAS
No
Molecular Formula
C15H21N3O4
Molecular Weight
307.340000
Exact Mass
307.153206
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)C(=O)O
InChI
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)11-4-5-12(13(19)20)16-10-11/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKey
OGXKNNCKUUAGLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.22
TPSA
82.97

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.5
Consensus LogP
1.66
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
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
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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