CAS RN: 1704081-58-2
(3-chloro-4-(4-Methylpiperidine-1-carbonyl)phenyl)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.20251123 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704081-58-2
- Purity/Analytical Methods: >99.0%
1704081-58-2 / [3-chloro-4-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
Basic Information
CAS
1704081-58-2
Multi CAS
No
Molecular Formula
C13H17BClNO3
Molecular Weight
281.540000
Exact Mass
281.099001
SMILES
B(C1=CC(=C(C=C1)C(=O)N2CCC(CC2)C)Cl)(O)O
InChI
InChI=1S/C13H17BClNO3/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(14(18)19)8-12(11)15/h2-3,8-9,18-19H,4-7H2,1H3
InChIKey
TZAFAMUSBPGPLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.58
TPSA
60.77
LogP / Solubility
WLOGP
0.89
MLOGP
0.79
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-3.8
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
1.5
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