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CAS 1628017-79-7 2-Morpholino-N-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetaMide molecular structure lightbox
CAS RN: 1628017-79-7

2-Morpholino-N-(4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetaMide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1628017-79-7
  • Purity/Analytical Methods: >99.0%
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1628017-79-7 / 2-morpholin-4-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 1628017-79-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1628017-79-7
Multi CAS
No
Molecular Formula
C18H27BN2O4
Molecular Weight
346.200000
Exact Mass
346.206388
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)CN3CCOCC3
InChI
InChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)14-5-7-15(8-6-14)20-16(22)13-21-9-11-23-12-10-21/h5-8H,9-13H2,1-4H3,(H,20,22)
InChIKey
SFFFBEIBSUGYAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
98.05
TPSA
60.03

LogP / Solubility

WLOGP
1.26
MLOGP
1.12
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-3.94

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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