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CAS 1704069-65-7 (4-(1-(4-Methylpiperazin-1-yl)ethyl)phenyl)boronic acid molecular structure lightbox
CAS RN: 1704069-65-7

(4-(1-(4-Methylpiperazin-1-yl)ethyl)phenyl)boronic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250826 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1704069-65-7
  • Purity/Analytical Methods: >99.0%
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1704069-65-7 / [4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]boronic acid

Standard CAS: 1704069-65-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1704069-65-7
Multi CAS
No
Molecular Formula
C13H21BN2O2
Molecular Weight
248.130000
Exact Mass
248.169608
SMILES
B(C1=CC=C(C=C1)C(C)N2CCN(CC2)C)(O)O
InChI
InChI=1S/C13H21BN2O2/c1-11(16-9-7-15(2)8-10-16)12-3-5-13(6-4-12)14(17)18/h3-6,11,17-18H,7-10H2,1-2H3
InChIKey
GKJJUVULSZUPLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.75
TPSA
46.94

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.28
XLogP3
-0.33
Consensus LogP
-0.31
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.36
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)
-4.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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