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CAS 1872388-26-5 4-tert-butyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide molecular structure lightbox
CAS RN: 1872388-26-5

4-tert-butyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260116 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN908451
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1872388-26-5 / 4-tert-butyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide

Standard CAS: 1872388-26-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1872388-26-5
Multi CAS
No
Molecular Formula
C23H30BNO3
Molecular Weight
379.300000
Exact Mass
379.231874
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C23H30BNO3/c1-21(2,3)17-10-8-16(9-11-17)20(26)25-19-14-12-18(13-15-19)24-27-22(4,5)23(6,7)28-24/h8-15H,1-7H3,(H,25,26)
InChIKey
RJOFUMDOQVNIHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
115.25
TPSA
47.56

LogP / Solubility

WLOGP
4.54
MLOGP
4.01
XLogP3
4.54
Consensus LogP
4.36
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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