CAS RN: 1704121-04-9
(4-((4-methylpiperidin-1-yl)sulfonyl)naphthalen-1-yl)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.20260212 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704121-04-9
- Purity/Analytical Methods: >99.0%
1704121-04-9 / [4-(4-methylpiperidin-1-yl)sulfonylnaphthalen-1-yl]boronic acid
Basic Information
CAS
1704121-04-9
Multi CAS
No
Molecular Formula
C16H20BNO4S
Molecular Weight
333.200000
Exact Mass
333.120610
SMILES
B(C1=CC=C(C2=CC=CC=C12)S(=O)(=O)N3CCC(CC3)C)(O)O
InChI
InChI=1S/C16H20BNO4S/c1-12-8-10-18(11-9-12)23(21,22)16-7-6-15(17(19)20)13-4-2-3-5-14(13)16/h2-7,12,19-20H,8-11H2,1H3
InChIKey
JKKZHTWNWDESDA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
90.93
TPSA
77.84
LogP / Solubility
WLOGP
0.94
MLOGP
0.84
XLogP3
0.94
Consensus LogP
0.91
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.09
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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