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CAS 2246676-49-1 2-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide molecular structure lightbox
CAS RN: 2246676-49-1

2-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN908649
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2246676-49-1 / 2-methyl-N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

Standard CAS: 2246676-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2246676-49-1
Multi CAS
No
Molecular Formula
C16H24BNO3
Molecular Weight
289.200000
Exact Mass
289.184924
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)C(C)C
InChI
InChI=1S/C16H24BNO3/c1-11(2)14(19)18-13-10-8-7-9-12(13)17-20-15(3,4)16(5,6)21-17/h7-11H,1-6H3,(H,18,19)
InChIKey
DTYSXQCMDQRNQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.63
TPSA
47.56

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
2.58
Consensus LogP
2.48
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.65

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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