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CAS 871366-38-0 N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylidene)-4-methoxybenzenamine molecular structure lightbox
CAS RN: 871366-38-0

N-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzylidene)-4-methoxybenzenamine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250118 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS871366-38-0
  • Purity/Analytical Methods: >99.0%
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871366-38-0 / N-(4-methoxyphenyl)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine

Standard CAS: 871366-38-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871366-38-0
Multi CAS
No
Molecular Formula
BC20H24NO3
Molecular Weight
337.200000
Exact Mass
337.184924
InChI
InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)16-8-6-15(7-9-16)14-22-17-10-12-18(23-5)13-11-17/h6-14H,1-5H3
InChIKey
FEZZNCDZVGVBHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
102.41
TPSA
40.05

LogP / Solubility

WLOGP
3.75
MLOGP
3.31
XLogP3
3.75
Consensus LogP
3.6
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-2.12

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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