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CAS 1178566-52-3 tert-butyl 4-((6-aminopyridin-3-yl)methyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1178566-52-3

tert-butyl 4-((6-aminopyridin-3-yl)methyl)piperazine-1-carboxylate

  • Product code: SSC-017679
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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 1178566-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1178566-52-3 / tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate

tert-butyl 4-((6-aminopyridin-3-yl)methyl)piperazine-1-carboxylate | MFCD28130029 | 1-Piperazinecarboxylic acid, 4-[(6-amino-3-pyridinyl)methyl]-, 1,1-dimethylethyl ester

Standard CAS: 1178566-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1178566-52-3
Multi CAS
No
Molecular Formula
C15H24N4O2
Molecular Weight
292.380000
Exact Mass
292.189926
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CN=C(C=C2)N
InChI
InChI=1S/C15H24N4O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12/h4-5,10H,6-9,11H2,1-3H3,(H2,16,17)
InChIKey
UOIMSYSBTIGWJJ-UHFFFAOYSA-N
Synonyms
tert-butyl 4-((6-aminopyridin-3-yl)methyl)piperazine-1-carboxylate MFCD28130029 1-Piperazinecarboxylic acid, 4-[(6-amino-3-pyridinyl)methyl]-, 1,1-dimethylethyl ester tert-butyl 4-[(6-aminopyridin-3-yl)methyl]piperazine-1-carboxylate SCHEMBL1997213

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.73
TPSA
71.69

LogP / Solubility

WLOGP
1.72
MLOGP
1.52
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

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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