![CAS 1013643-15-6 [2-Methyl-4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-Morpholin-4-yl-Methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1013643-15-6.gif)
CAS RN: 1013643-15-6
[2-Methyl-4-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-Morpholin-4-yl-Methanone
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250309 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1013643-15-6
- Purity/Analytical Methods: >99.0%
1013643-15-6 / [2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
(2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone | [2-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-morpholin-4-yl-methanone | MFCD26398862
Basic Information
CAS
1013643-15-6
Multi CAS
No
Molecular Formula
C18H26BNO4
Molecular Weight
331.200000
Exact Mass
331.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N3CCOCC3)C
InChI
InChI=1S/C18H26BNO4/c1-13-12-14(19-23-17(2,3)18(4,5)24-19)6-7-15(13)16(21)20-8-10-22-11-9-20/h6-7,12H,8-11H2,1-5H3
InChIKey
GCVZNGUDYMTRTD-UHFFFAOYSA-N
Synonyms
(2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone
[2-Methyl-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]-morpholin-4-yl-methanone
MFCD26398862
[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]morpholine
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
93.62
TPSA
48
LogP / Solubility
WLOGP
1.77
MLOGP
1.57
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49
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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