CAS RN: 1704073-98-2
(4-chloro-3-(4-Methylpiperazine-1-carbonyl)phenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704073-98-2
- Purity/Analytical Methods: >99.0%
1704073-98-2 / [4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]boronic acid
Basic Information
CAS
1704073-98-2
Multi CAS
No
Molecular Formula
C12H16BClN2O3
Molecular Weight
282.530000
Exact Mass
282.094250
SMILES
B(C1=CC(=C(C=C1)Cl)C(=O)N2CCN(CC2)C)(O)O
InChI
InChI=1S/C12H16BClN2O3/c1-15-4-6-16(7-5-15)12(17)10-8-9(13(18)19)2-3-11(10)14/h2-3,8,18-19H,4-7H2,1H3
InChIKey
PDDNKGPQOBJEIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.68
TPSA
64.01
LogP / Solubility
WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.59
Consensus LogP
-0.56
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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
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