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CAS 883738-27-0 1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine molecular structure lightbox
CAS RN: 883738-27-0

1-Methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine

  • Product code: SSC-198983
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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: 5g
  • 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 883738-27-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

883738-27-0 / 1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

Standard CAS: 883738-27-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
883738-27-0
Multi CAS
No
Molecular Formula
BC18H29N2O2
Molecular Weight
316.200000
Exact Mass
316.232208
InChI
InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
InChIKey
PESZAXRJFGLGTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
94.93
TPSA
24.94

LogP / Solubility

WLOGP
1.73
MLOGP
1.54
XLogP3
1.73
Consensus LogP
1.67
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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