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CAS 1354940-67-2 1-Boc-4-(5-broMo-3-fluoro-2-pyridyl)-3-Methylpiperazine molecular structure lightbox
CAS RN: 1354940-67-2

1-Boc-4-(5-broMo-3-fluoro-2-pyridyl)-3-Methylpiperazine

  • Product code: SSC-043925
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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 1354940-67-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1354940-67-2 / tert-butyl 4-(5-bromo-3-fluoro-2-pyridinyl)-3-methylpiperazine-1-carboxylate

Standard CAS: 1354940-67-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354940-67-2
Multi CAS
No
Molecular Formula
C15H21BrFN3O2
Molecular Weight
374.250000
Exact Mass
373.080120
SMILES
CC1CN(CCN1C2=C(C=C(C=N2)Br)F)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H21BrFN3O2/c1-10-9-19(14(21)22-15(2,3)4)5-6-20(10)13-12(17)7-11(16)8-18-13/h7-8,10H,5-6,9H2,1-4H3
InChIKey
URLYCWJRBPKGFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
86.51
TPSA
45.67

LogP / Solubility

WLOGP
3.43
MLOGP
3.04
XLogP3
3.2
Consensus LogP
3.22
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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