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CAS 1951425-02-7 (R)-5-bromo-2-chloro-N-(1-(2,4-dichlorophenyl)ethyl)aniline molecular structure lightbox
CAS RN: 1951425-02-7

(R)-5-bromo-2-chloro-N-(1-(2,4-dichlorophenyl)ethyl)aniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250115 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1951425-02-7
  • Purity/Analytical Methods: >99.0%
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1951425-02-7 / 5-bromo-2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]aniline

Standard CAS: 1951425-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1951425-02-7
Multi CAS
No
Molecular Formula
C14H11BrCl3N
Molecular Weight
379.500000
Exact Mass
376.914050
SMILES
C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC2=C(C=CC(=C2)Br)Cl
InChI
InChI=1S/C14H11BrCl3N/c1-8(11-4-3-10(16)7-13(11)18)19-14-6-9(15)2-5-12(14)17/h2-8,19H,1H3/t8-/m1/s1
InChIKey
IILUHQCBLSCDGV-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.65
TPSA
12.03

LogP / Solubility

WLOGP
6.58
MLOGP
5.81
XLogP3
6.4
Consensus LogP
6.26
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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