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CAS 1146950-54-0 1-Piperazinecarboxylic acid, 4-(4-bromo-3-fluorophenyl)-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1146950-54-0

1-Piperazinecarboxylic acid, 4-(4-bromo-3-fluorophenyl)-, 1,1-dimethylethyl ester

  • Product code: SSC-014397
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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 1146950-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1146950-54-0 / tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate | MFCD34182109 | C15H20BrFN2O2

Standard CAS: 1146950-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1146950-54-0
Multi CAS
No
Molecular Formula
C15H20BrFN2O2
Molecular Weight
359.230000
Exact Mass
358.069220
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=C(C=C2)Br)F
InChI
InChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-4-5-12(16)13(17)10-11/h4-5,10H,6-9H2,1-3H3
InChIKey
IGEWAIGREWXQNM-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate MFCD34182109 C15H20BrFN2O2 SCHEMBL2386743 SCHEMBL29373833

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
84.12
TPSA
32.78

LogP / Solubility

WLOGP
3.65
MLOGP
3.23
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
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)
-2.32

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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