CAS RN: 1704095-56-6
(3-chloro-4-((4-oxopiperidin-1-yl)Methyl)phenyl)boronic acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260322 | 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704095-56-6
- Purity/Analytical Methods: >99.0%
1704095-56-6 / [3-chloro-4-[(4-oxopiperidin-1-yl)methyl]phenyl]boronic acid
Basic Information
CAS
1704095-56-6
Multi CAS
No
Molecular Formula
C12H15BClNO3
Molecular Weight
267.520000
Exact Mass
267.083351
SMILES
B(C1=CC(=C(C=C1)CN2CCC(=O)CC2)Cl)(O)O
InChI
InChI=1S/C12H15BClNO3/c14-12-7-10(13(17)18)2-1-9(12)8-15-5-3-11(16)4-6-15/h1-2,7,17-18H,3-6,8H2
InChIKey
OXBZNVAQJCTSRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.8
TPSA
60.77
LogP / Solubility
WLOGP
0.18
MLOGP
0.17
XLogP3
0.18
Consensus LogP
0.18
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-4.22
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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