CAS RN: 2377610-73-4
4-(Piperazino)methylphenylboronic acid pinacol ester HCl
- Product code: SSC-115696
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
2377610-73-4 / 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine;hydrochloride
Basic Information
CAS
2377610-73-4
Multi CAS
No
Molecular Formula
C17H28BClN2O2
Molecular Weight
338.700000
Exact Mass
338.193236
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCNCC3.Cl
InChI
InChI=1S/C17H27BN2O2.ClH/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-20-11-9-19-10-12-20;/h5-8,19H,9-13H2,1-4H3;1H
InChIKey
HBYOZJUIHHZHPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.55
TPSA
33.73
LogP / Solubility
WLOGP
1.81
MLOGP
1.61
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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