CAS RN: 1704080-21-6
(4-chloro-3-(4-oxopiperidine-1-carbonyl)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.20250709 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1704080-21-6
- Purity/Analytical Methods: >99.0%
1704080-21-6 / [4-chloro-3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
Basic Information
CAS
1704080-21-6
Multi CAS
No
Molecular Formula
C12H13BClNO4
Molecular Weight
281.500000
Exact Mass
281.062616
SMILES
B(C1=CC(=C(C=C1)Cl)C(=O)N2CCC(=O)CC2)(O)O
InChI
InChI=1S/C12H13BClNO4/c14-11-2-1-8(13(18)19)7-10(11)12(17)15-5-3-9(16)4-6-15/h1-2,7,18-19H,3-6H2
InChIKey
KZIWQLVIUIJIBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.42
TPSA
77.84
LogP / Solubility
WLOGP
-0.18
MLOGP
-0.14
XLogP3
-0.18
Consensus LogP
-0.17
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-4.56
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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![CAS 1704080-55-6 (4-(2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethoxy)-3-chlorophenyl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB82727433.gif)
