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CAS 1373131-54-4 2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzenamine molecular structure lightbox
CAS RN: 1373131-54-4

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

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1373131-54-4
  • Purity/Analytical Methods: >99.0%
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1373131-54-4 / 2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline

Standard CAS: 1373131-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373131-54-4
Multi CAS
No
Molecular Formula
C26H30BNO2
Molecular Weight
399.300000
Exact Mass
399.236959
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C3=CC=CC=C3C)C4=CC=CC=C4C
InChI
InChI=1S/C26H30BNO2/c1-19-11-7-9-13-23(19)28(24-14-10-8-12-20(24)2)22-17-15-21(16-18-22)27-29-25(3,4)26(5,6)30-27/h7-18H,1-6H3
InChIKey
BFYXKVPKAUSSHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
126.32
TPSA
21.7

LogP / Solubility

WLOGP
6.07
MLOGP
5.37
XLogP3
6.07
Consensus LogP
5.84
Log S (ESOL)
-6.32
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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