CAS RN: 1704081-13-9
(3-((4-hydroxypiperidin-1-yl)sulfonyl)-4-Methoxyphenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260615 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704081-13-9
- Purity/Analytical Methods: >99.0%
1704081-13-9 / [3-(4-hydroxypiperidin-1-yl)sulfonyl-4-methoxyphenyl]boronic acid
Basic Information
CAS
1704081-13-9
Multi CAS
No
Molecular Formula
C12H18BNO6S
Molecular Weight
315.160000
Exact Mass
315.094789
SMILES
B(C1=CC(=C(C=C1)OC)S(=O)(=O)N2CCC(CC2)O)(O)O
InChI
InChI=1S/C12H18BNO6S/c1-20-11-3-2-9(13(16)17)8-12(11)21(18,19)14-6-4-10(15)5-7-14/h2-3,8,10,15-17H,4-7H2,1H3
InChIKey
SMCLTUIHGJGQQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
76.82
TPSA
107.3
LogP / Solubility
WLOGP
-1.48
MLOGP
-1.29
XLogP3
-1.48
Consensus LogP
-1.42
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.69
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
2.5
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