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CAS 1150114-76-3 4-(4-(Tert-butoxycarbonyl)piperazine-1-carbonyl)phenylboronic acid molecular structure lightbox
CAS RN: 1150114-76-3

4-(4-(Tert-butoxycarbonyl)piperazine-1-carbonyl)phenylboronic acid

  • Product code: SSC-014720
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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 1150114-76-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1150114-76-3 / [4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]boronic acid

4-(4-BOC-Piperazine-1-carbonyl)phenylboronic acid | RefChem:513848 | 800-907-9

Standard CAS: 1150114-76-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1150114-76-3
Multi CAS
No
Molecular Formula
C16H23BN2O5
Molecular Weight
334.200000
Exact Mass
334.170002
SMILES
B(C1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)OC(C)(C)C)(O)O
InChI
InChI=1S/C16H23BN2O5/c1-16(2,3)24-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(7-5-12)17(22)23/h4-7,22-23H,8-11H2,1-3H3
InChIKey
LJJBJECKHAIPNO-UHFFFAOYSA-N
Synonyms
4-(4-BOC-Piperazine-1-carbonyl)phenylboronic acid RefChem:513848 800-907-9 (4-(4-(tert-Butoxycarbonyl)piperazine-1-carbonyl)phenyl)boronic acid MFCD12025996

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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