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CAS 55133-44-3 1,4-Benzenediamine, N1-[(4-aminophenyl)methylene]- molecular structure lightbox
CAS RN: 55133-44-3

1,4-Benzenediamine, N1-[(4-aminophenyl)methylene]-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260623 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS55133-44-3
  • Purity/Analytical Methods: >99.0%
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55133-44-3 / 4-[(4-aminophenyl)iminomethyl]aniline

Standard CAS: 55133-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55133-44-3
Multi CAS
No
Molecular Formula
C13H13N3
Molecular Weight
211.260000
Exact Mass
211.110947
InChI
InChI=1S/C13H13N3/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-9H,14-15H2
InChIKey
UPZVTASLQFAPCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.96
TPSA
64.4

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
1.5
Consensus LogP
2.13
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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