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CAS 444727-13-3 tert-butyl 4-(3-broMo-5-(trifluoroMethyl)phenyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 444727-13-3

tert-butyl 4-(3-broMo-5-(trifluoroMethyl)phenyl)piperazine-1-carboxylate

  • Product code: SSC-152490
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 444727-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 5 In Stock Beijing Inquiry

444727-13-3 / tert-butyl 4-[3-bromo-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate

Standard CAS: 444727-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
444727-13-3
Multi CAS
No
Molecular Formula
BC16H20N2O2Rf3
Molecular Weight
409.240000
Exact Mass
408.066020
InChI
InChI=1S/C16H20BrF3N2O2/c1-15(2,3)24-14(23)22-6-4-21(5-7-22)13-9-11(16(18,19)20)8-12(17)10-13/h8-10H,4-7H2,1-3H3
InChIKey
OIHZAJCEJWBQLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
89.16
TPSA
32.78

LogP / Solubility

WLOGP
4.53
MLOGP
4.01
XLogP3
4.3
Consensus LogP
4.28
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

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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