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CAS 1480399-95-8 2-(4-methylpiperazin-1-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide molecular structure lightbox
CAS RN: 1480399-95-8

2-(4-methylpiperazin-1-yl)-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260425 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1480399-95-8
  • Purity/Analytical Methods: >99.0%
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1480399-95-8 / 2-(4-methylpiperazin-1-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 1480399-95-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1480399-95-8
Multi CAS
No
Molecular Formula
C19H30BN3O3
Molecular Weight
359.300000
Exact Mass
359.238022
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)CN3CCN(CC3)C
InChI
InChI=1S/C19H30BN3O3/c1-18(2)19(3,4)26-20(25-18)15-6-8-16(9-7-15)21-17(24)14-23-12-10-22(5)11-13-23/h6-9H,10-14H2,1-5H3,(H,21,24)
InChIKey
HWRGPVKREFQHDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
104.72
TPSA
54.04

LogP / Solubility

WLOGP
1.17
MLOGP
1.05
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.08

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

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