[email protected]
CAS 2096338-77-9 4-(Piperazin-1-ylmethyl)phenylboronic acid hydrochloride molecular structure lightbox
CAS RN: 2096338-77-9

4-(Piperazin-1-ylmethyl)phenylboronic acid hydrochloride

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2096338-77-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2096338-77-9 / [4-(piperazin-1-ylmethyl)phenyl]boronic acid;hydrochloride

Standard CAS: 2096338-77-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096338-77-9
Multi CAS
No
Molecular Formula
C11H18BClN2O2
Molecular Weight
256.540000
Exact Mass
256.114986
SMILES
B(C1=CC=C(C=C1)CN2CCNCC2)(O)O.Cl
InChI
InChI=1S/C11H17BN2O2.ClH/c15-12(16)11-3-1-10(2-4-11)9-14-7-5-13-6-8-14;/h1-4,13,15-16H,5-9H2;1H
InChIKey
MOIVAAZPRSJOFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
71.66
TPSA
55.73

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.7
XLogP3
-0.81
Consensus LogP
-0.77
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us