![CAS 1073354-20-7 2-[4-(4-CHLOROPHENYLSULFONYL)PIPERAZIN-1-YL]PYRIDINE-5-BORONIC ACID, PINACOL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4171515.gif)
CAS RN: 1073354-20-7
2-[4-(4-CHLOROPHENYLSULFONYL)PIPERAZIN-1-YL]PYRIDINE-5-BORONIC ACID, PINACOL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1073354-20-7
- Purity/Analytical Methods: >99.0%
1073354-20-7 / 1-(4-chlorophenyl)sulfonyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
2-[4-(4-CHLOROPHENYLSULFONYL)PIPERAZIN-1-YL]PYRIDINE-5-BORONIC ACID, PINACOL ESTER | 2-(4-(4-Chlorophenylsulfonyl)Piperazin-1-Yl)Pyridine-5-Boronic Acid, Pinacol Ester | RefChem:456349
Basic Information
CAS
1073354-20-7
Multi CAS
Yes
Molecular Formula
C21H27BClN3O4S
Molecular Weight
463.800000
Exact Mass
463.150385
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H27BClN3O4S/c1-20(2)21(3,4)30-22(29-20)16-5-10-19(24-15-16)25-11-13-26(14-12-25)31(27,28)18-8-6-17(23)7-9-18/h5-10,15H,11-14H2,1-4H3
InChIKey
ZTLVDQRYPZNBJK-UHFFFAOYSA-N
Synonyms
2-[4-(4-CHLOROPHENYLSULFONYL)PIPERAZIN-1-YL]PYRIDINE-5-BORONIC ACID, PINACOL ESTER
2-(4-(4-Chlorophenylsulfonyl)Piperazin-1-Yl)Pyridine-5-Boronic Acid, Pinacol Ester
RefChem:456349
109-234-9
1-((4-Chlorophenyl)sulfonyl)-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
122.38
TPSA
71.97
LogP / Solubility
WLOGP
2.55
MLOGP
2.27
XLogP3
2.55
Consensus LogP
2.46
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.74
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
3
Safety & Transport
Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501
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