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CAS 1534377-96-2 tert-butyl 4-(2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine-1-carboxylate molecular structure lightbox
CAS RN: 1534377-96-2

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

  • Product code: SSC-062901
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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: 0.25g, 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 1534377-96-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1534377-96-2 / tert-butyl 4-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

Standard CAS: 1534377-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1534377-96-2
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(=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C)F
InChI
InChI=1S/C21H32BFN2O4/c1-19(2,3)27-18(26)25-12-10-24(11-13-25)17-9-8-15(14-16(17)23)22-28-20(4,5)21(6,7)29-22/h8-9,14H,10-13H2,1-7H3
InChIKey
ZMJXRLZLWIZSGN-UHFFFAOYSA-N

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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