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CAS 183994-94-7 4-(broMoMethyl)-N,N-diphenylaniline molecular structure lightbox
CAS RN: 183994-94-7

4-(broMoMethyl)-N,N-diphenylaniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS183994-94-7
  • Purity/Analytical Methods: >99.0%
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183994-94-7 / 4-(bromomethyl)-N,N-diphenylaniline

Standard CAS: 183994-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183994-94-7
Multi CAS
No
Molecular Formula
C19H16BrN
Molecular Weight
338.200000
Exact Mass
337.046610
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C(C=C3)CBr
InChI
InChI=1S/C19H16BrN/c20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,15H2
InChIKey
FLQHEBWVRVQJIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
93.76
TPSA
3.24

LogP / Solubility

WLOGP
6.05
MLOGP
5.34
XLogP3
6.3
Consensus LogP
5.9
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
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
No
Log Kp (skin permeation)
-0.49

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
2.5

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