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CAS 2246814-89-9 3,3-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide molecular structure lightbox
CAS RN: 2246814-89-9

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

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250421 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN908699
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2246814-89-9 / 3,3-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide

Standard CAS: 2246814-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2246814-89-9
Multi CAS
No
Molecular Formula
C18H28BNO3
Molecular Weight
317.200000
Exact Mass
317.216224
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)NC(=O)CC(C)(C)C
InChI
InChI=1S/C18H28BNO3/c1-16(2,3)12-15(21)20-14-10-8-9-13(11-14)19-22-17(4,5)18(6,7)23-19/h8-11H,12H2,1-7H3,(H,20,21)
InChIKey
SJMWEGGUILWRFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.86
TPSA
47.56

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.36
Consensus LogP
3.23
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

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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