![CAS 1427588-44-0 8-Chloro-1-Methyl-6-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB52615274(1).gif)
CAS RN: 1427588-44-0
8-Chloro-1-Methyl-6-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250409 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1427588-44-0
- Purity/Analytical Methods: >99.0%
1427588-44-0 / 8-chloro-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroquinolin-2-one
Basic Information
CAS
1427588-44-0
Multi CAS
No
Molecular Formula
C16H21BClNO3
Molecular Weight
321.600000
Exact Mass
321.130301
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C(=C2)Cl)N(C(=O)CC3)C
InChI
InChI=1S/C16H21BClNO3/c1-15(2)16(3,4)22-17(21-15)11-8-10-6-7-13(20)19(5)14(10)12(18)9-11/h8-9H,6-7H2,1-5H3
InChIKey
MKYZPVTYDATXLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
88.9
TPSA
38.77
LogP / Solubility
WLOGP
2.55
MLOGP
2.26
XLogP3
2.55
Consensus LogP
2.45
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87
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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