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CAS 157913-52-5 N,N-Bis(4-bromophenyl)-2,4-dimethylphenylamine molecular structure lightbox
CAS RN: 157913-52-5

N,N-Bis(4-bromophenyl)-2,4-dimethylphenylamine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260529 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS157913-52-5
  • Purity/Analytical Methods: >99.0%
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157913-52-5 / N,N-bis(4-bromophenyl)-2,4-dimethylaniline

Standard CAS: 157913-52-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157913-52-5
Multi CAS
No
Molecular Formula
C20H17Br2N
Molecular Weight
431.200000
Exact Mass
430.970730
SMILES
CC1=CC(=C(C=C1)N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br)C
InChI
InChI=1S/C20H17Br2N/c1-14-3-12-20(15(2)13-14)23(18-8-4-16(21)5-9-18)19-10-6-17(22)7-11-19/h3-13H,1-2H3
InChIKey
FULWMMKSEOZHND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
106
TPSA
3.24

LogP / Solubility

WLOGP
7.3
MLOGP
6.45
XLogP3
7.3
Consensus LogP
7.02
Log S (ESOL)
-7.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
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)
-0.17

Drug-likeness / Medicinal Chemistry

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

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