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CAS 736991-86-9 2-(Morpholin-4-yl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one molecular structure lightbox
CAS RN: 736991-86-9

2-(Morpholin-4-yl)-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethan-1-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 100mg / 250mg / 1g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS736991-86-9
  • Purity/Analytical Methods: >99.0%
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736991-86-9 / 2-morpholin-4-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone

Standard CAS: 736991-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
736991-86-9
Multi CAS
No
Molecular Formula
BC18H26NO4
Molecular Weight
331.200000
Exact Mass
331.195489
InChI
InChI=1S/C18H26BNO4/c1-17(2)18(3,4)24-19(23-17)15-7-5-14(6-8-15)16(21)13-20-9-11-22-12-10-20/h5-8H,9-13H2,1-4H3
InChIKey
FCJBFRFWVNDUQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
93.75
TPSA
48

LogP / Solubility

WLOGP
1.5
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
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)
-3.67

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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