CAS RN: 1171044-16-8
(3-((4-Methylpiperazin-1-yl)Methyl)phenyl)boronic acid
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260429 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1171044-16-8
- Purity/Analytical Methods: >99.0%
1171044-16-8 / [3-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid
3-((4-methylpiperazin-1-yl)methyl)phenylboronic acid | (3-((4-Methylpiperazin-1-yl)methyl)phenyl)boronic acid | Boronic acid, B-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]-
Basic Information
CAS
1171044-16-8
Multi CAS
No
Molecular Formula
C12H19BN2O2
Molecular Weight
234.100000
Exact Mass
234.153958
SMILES
B(C1=CC(=CC=C1)CN2CCN(CC2)C)(O)O
InChI
InChI=1S/C12H19BN2O2/c1-14-5-7-15(8-6-14)10-11-3-2-4-12(9-11)13(16)17/h2-4,9,16-17H,5-8,10H2,1H3
InChIKey
NGSHSQFNJGUKCF-UHFFFAOYSA-N
Synonyms
3-((4-methylpiperazin-1-yl)methyl)phenylboronic acid
(3-((4-Methylpiperazin-1-yl)methyl)phenyl)boronic acid
Boronic acid, B-[3-[(4-methyl-1-piperazinyl)methyl]phenyl]-
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]boronic acid
MFCD16198076
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
69.04
TPSA
46.94
LogP / Solubility
WLOGP
-0.89
MLOGP
-0.78
XLogP3
-0.89
Consensus LogP
-0.85
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-0.84
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-4.78
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
1.5
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