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CAS 100308-67-6 4-BroMo-N-(4-broMophenyl)-N-(p-tolyl)aniline molecular structure lightbox
CAS RN: 100308-67-6

4-BroMo-N-(4-broMophenyl)-N-(p-tolyl)aniline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100308-67-6
  • Purity/Analytical Methods: >99.0%
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100308-67-6 / N,N-bis(4-bromophenyl)-4-methylaniline

DTXSID80572452 | 4-Bromo-N-(4-bromophenyl)-N-(4-methylphenyl)aniline | RefChem:291055

Standard CAS: 100308-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100308-67-6
Multi CAS
No
Molecular Formula
C19H15Br2N
Molecular Weight
417.100000
Exact Mass
416.955080
SMILES
CC1=CC=C(C=C1)N(C2=CC=C(C=C2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H15Br2N/c1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19/h2-13H,1H3
InChIKey
OMMRSCXBBGEIGA-UHFFFAOYSA-N
Synonyms
DTXSID80572452 4-Bromo-N-(4-bromophenyl)-N-(4-methylphenyl)aniline RefChem:291055 DTXCID00523224 4-Bromo-N-(4-bromophenyl)-N-(p-tolyl)aniline

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
101.26
TPSA
3.24

LogP / Solubility

WLOGP
6.99
MLOGP
6.18
XLogP3
6.9
Consensus LogP
6.69
Log S (ESOL)
-7.24
Class (ESOL)
Insoluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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)
-0.3

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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