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CAS 1129541-83-8 tert-Butyl 4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1129541-83-8

tert-Butyl 4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate

  • Product code: SSC-013215
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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: 6
  • 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 1129541-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g -- 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g -- 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Hong Kong Inquiry

1129541-83-8 / tert-butyl 4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate | MFCD29112194 | 1-Piperazinecarboxylicacid,4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-,1,1-dimethylethylester

Standard CAS: 1129541-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1129541-83-8
Multi CAS
No
Molecular Formula
C21H32BFN2O4
Molecular Weight
406.300000
Exact Mass
406.243916
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)F)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H32BFN2O4/c1-19(2,3)27-18(26)25-10-8-24(9-11-25)17-13-15(12-16(23)14-17)22-28-20(4,5)21(6,7)29-22/h12-14H,8-11H2,1-7H3
InChIKey
UONPKYULBOGWAV-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate MFCD29112194 1-Piperazinecarboxylicacid,4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-,1,1-dimethylethylester 3-(4-Boc-1-piperazinyl)-5-fluorophenylboronic Acid Pinacol Ester SCHEMBL3758659

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
112.14
TPSA
51.24

LogP / Solubility

WLOGP
3.18
MLOGP
2.82
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
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)
-2.94

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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