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CAS 1704069-33-9 (3-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-(trifluoroMethyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1704069-33-9

(3-(4-(tert-butoxycarbonyl)piperazin-1-yl)-5-(trifluoroMethyl)phenyl)boronic acid

  • Product code: SSC-074966
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 1704069-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 2 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Beijing Inquiry

1704069-33-9 / [3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1704069-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1704069-33-9
Multi CAS
No
Molecular Formula
C16H22BF3N2O4
Molecular Weight
374.200000
Exact Mass
374.162472
SMILES
B(C1=CC(=CC(=C1)N2CCN(CC2)C(=O)OC(C)(C)C)C(F)(F)F)(O)O
InChI
InChI=1S/C16H22BF3N2O4/c1-15(2,3)26-14(23)22-6-4-21(5-7-22)13-9-11(16(18,19)20)8-12(10-13)17(24)25/h8-10,24-25H,4-7H2,1-3H3
InChIKey
KJSVVMOFXYLTGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
91.29
TPSA
73.24

LogP / Solubility

WLOGP
1.44
MLOGP
1.29
XLogP3
1.44
Consensus LogP
1.39
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-3.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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