CAS RN: 1704063-55-7
(3-(3-(4-Methylpiperazin-1-yl)propoxy)phenyl)boronic acid
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.20250502 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704063-55-7
- Purity/Analytical Methods: >99.0%
1704063-55-7 / [3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]boronic acid
Basic Information
CAS
1704063-55-7
Multi CAS
No
Molecular Formula
C14H23BN2O3
Molecular Weight
278.160000
Exact Mass
278.180173
SMILES
B(C1=CC(=CC=C1)OCCCN2CCN(CC2)C)(O)O
InChI
InChI=1S/C14H23BN2O3/c1-16-7-9-17(10-8-16)6-3-11-20-14-5-2-4-13(12-14)15(18)19/h2,4-5,12,18-19H,3,6-11H2,1H3
InChIKey
TWDLCHCZTJYGQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.32
TPSA
56.17
LogP / Solubility
WLOGP
-0.62
MLOGP
-0.53
XLogP3
-0.62
Consensus LogP
-0.59
Log S (ESOL)
-1
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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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