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CAS 1351379-40-2 N-(2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide molecular structure lightbox
CAS RN: 1351379-40-2

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

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260603 250mg In stock Shanghai Inquiry
  • Product code: LINN905351
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1351379-40-2 / N-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 1351379-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351379-40-2
Multi CAS
No
Molecular Formula
C14H19BClNO3
Molecular Weight
295.570000
Exact Mass
295.114651
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)NC(=O)C
InChI
InChI=1S/C14H19BClNO3/c1-9(18)17-12-8-10(6-7-11(12)16)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKey
ONGPJANCOMXGQL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.47
TPSA
47.56

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.68

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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