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CAS 2225174-16-1 2-Chloro-4-(N-methylpiperazin-1-yl)phenylboronic acid molecular structure lightbox
CAS RN: 2225174-16-1

2-Chloro-4-(N-methylpiperazin-1-yl)phenylboronic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251215 10mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2225174-16-1
  • Purity/Analytical Methods: >99.0%
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2225174-16-1 / [2-chloro-4-(4-methylpiperazin-1-yl)phenyl]boronic acid

Standard CAS: 2225174-16-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2225174-16-1
Multi CAS
No
Molecular Formula
C11H16BClN2O2
Molecular Weight
254.520000
Exact Mass
254.099336
SMILES
B(C1=C(C=C(C=C1)N2CCN(CC2)C)Cl)(O)O
InChI
InChI=1S/C11H16BClN2O2/c1-14-4-6-15(7-5-14)9-2-3-10(12(16)17)11(13)8-9/h2-3,8,16-17H,4-7H2,1H3
InChIKey
GGGSWFYTTUHKNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.99
TPSA
46.94

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.19
XLogP3
-0.23
Consensus LogP
-0.22
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.36
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-4.43

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

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