CAS RN: 1092563-48-8
(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251007 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1092563-48-8
- Purity/Analytical Methods: >99.0%
1092563-48-8 / [2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone | 3-Chloro-4-(morpholinocarbonyl)phenylboronic acid, pinacol ester | MFCD18837623
Basic Information
CAS
1092563-48-8
Multi CAS
Yes
Molecular Formula
C17H23BClNO4
Molecular Weight
351.600000
Exact Mass
351.140866
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)N3CCOCC3)Cl
InChI
InChI=1S/C17H23BClNO4/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(14(19)11-12)15(21)20-7-9-22-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKey
MKHFRXPMAZUUCQ-UHFFFAOYSA-N
Synonyms
(2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)(morpholino)methanone
3-Chloro-4-(morpholinocarbonyl)phenylboronic acid, pinacol ester
MFCD18837623
[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-morpholin-4-ylmethanone
3-Chloro-4-(morpholine-4-carbonyl)phenylboronic acid pinacol ester
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
93.89
TPSA
48
LogP / Solubility
WLOGP
2.11
MLOGP
1.88
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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