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CAS 1613193-36-4 Tert-Butyl 1-(3-Bromo-5-Fluoropyridin-4-Yl)Piperidine-4-Carboxylate molecular structure lightbox
CAS RN: 1613193-36-4

Tert-Butyl 1-(3-Bromo-5-Fluoropyridin-4-Yl)Piperidine-4-Carboxylate

  • Product code: SSC-068981
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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: ≥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 1613193-36-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1613193-36-4 / tert-butyl 1-(3-bromo-5-fluoro-4-pyridinyl)piperidine-4-carboxylate

Standard CAS: 1613193-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613193-36-4
Multi CAS
No
Molecular Formula
C15H20BrFN2O2
Molecular Weight
359.230000
Exact Mass
358.069220
SMILES
CC(C)(C)OC(=O)C1CCN(CC1)C2=C(C=NC=C2F)Br
InChI
InChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)10-4-6-19(7-5-10)13-11(16)8-18-9-12(13)17/h8-10H,4-7H2,1-3H3
InChIKey
UFWQUZCOKMFROO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
82.68
TPSA
42.43

LogP / Solubility

WLOGP
3.54
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.26
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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