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CAS 1218790-82-9 3-(4-(tert-Butoxycarbonyl)piperazine-1-carbonyl)phenylboronic acid molecular structure lightbox
CAS RN: 1218790-82-9

3-(4-(tert-Butoxycarbonyl)piperazine-1-carbonyl)phenylboronic acid

  • Product code: SSC-024665
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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: 1g
  • Available purity: ＞97%
  • 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 1218790-82-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

1218790-82-9 / [3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]boronic acid

Standard CAS: 1218790-82-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1218790-82-9
Multi CAS
No
Molecular Formula
C16H23BN2O5
Molecular Weight
334.200000
Exact Mass
334.170002
SMILES
B(C1=CC(=CC=C1)C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C16H23BN2O5/c1-16(2,3)24-15(21)19-9-7-18(8-10-19)14(20)12-5-4-6-13(11-12)17(22)23/h4-6,11,22-23H,7-10H2,1-3H3
InChIKey
ULYBKVRJSMFUJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.98
TPSA
90.31

LogP / Solubility

WLOGP
0.06
MLOGP
0.07
XLogP3
0.06
Consensus LogP
0.06
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.12
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72

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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