CAS RN: 250383-80-3
2-(4-Methylpiperazin-1-yl)phenylboronic acid
- Product code: SSC-120503
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
250383-80-3 / [2-(4-methylpiperazin-1-yl)phenyl]boronic acid
Basic Information
CAS
250383-80-3
Multi CAS
No
Molecular Formula
C11H17BN2O2
Molecular Weight
220.080000
Exact Mass
220.138308
SMILES
B(C1=CC=CC=C1N2CCN(CC2)C)(O)O
InChI
InChI=1S/C11H17BN2O2/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12(15)16/h2-5,15-16H,6-9H2,1H3
InChIKey
NXHJNDDIBAAYDR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.98
TPSA
46.94
LogP / Solubility
WLOGP
-0.88
MLOGP
-0.77
XLogP3
-0.88
Consensus LogP
-0.84
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.6
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)
-4.69
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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