[email protected]
CAS 1073354-59-2 2-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1073354-59-2

2-[4-(N-Boc)piperazin-1-yl]phenylboronic acid pinacol ester

  • Product code: SSC-008913
GET A QUOTE
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: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1073354-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1073354-59-2 / tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

2-[4-(TERT-BUTOXYCARBONYL)PIPERAZINE-1-YL]PHENYLBORONIC ACID | MFCD09753310 | (2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)phenyl)boronic acid

Standard CAS: 1073354-59-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073354-59-2
Multi CAS
Yes
Molecular Formula
C21H33BN2O4
Molecular Weight
388.300000
Exact Mass
388.253338
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-11-9-8-10-16(17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
InChIKey
NMBIQPOMVHWFBF-UHFFFAOYSA-N
Synonyms
2-[4-(TERT-BUTOXYCARBONYL)PIPERAZINE-1-YL]PHENYLBORONIC ACID MFCD09753310 (2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)phenyl)boronic acid [2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)phenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
112.18
TPSA
51.24

LogP / Solubility

WLOGP
3.04
MLOGP
2.7
XLogP3
3.04
Consensus LogP
2.93
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
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)
-2.93

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

Customers Also Viewed

Get In Touch

Contact Us