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CAS 397843-97-9 N-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propionamide molecular structure lightbox
CAS RN: 397843-97-9

N-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propionamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS397843-97-9
  • Purity/Analytical Methods: >99.0%
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397843-97-9 / N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

Standard CAS: 397843-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
397843-97-9
Multi CAS
No
Molecular Formula
BC15H22NO3
Molecular Weight
275.150000
Exact Mass
275.169274
InChI
InChI=1S/C15H22BNO3/c1-6-13(18)17-12-10-8-7-9-11(12)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3,(H,17,18)
InChIKey
ZNGMWIOQGSQJFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.08
TPSA
47.56

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.33
Consensus LogP
2.24
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.74

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
1.5

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