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CAS 51597-75-2 N-benzyl-3,4-dichloroaniline molecular structure lightbox
CAS RN: 51597-75-2

N-benzyl-3,4-dichloroaniline

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250202 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS51597-75-2
  • Purity/Analytical Methods: >99.0%
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51597-75-2 / N-benzyl-3,4-dichloroaniline

Standard CAS: 51597-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51597-75-2
Multi CAS
No
Molecular Formula
C13H11CL2N
Molecular Weight
252.140000
Exact Mass
251.026855
InChI
InChI=1S/C13H11Cl2N/c14-12-7-6-11(8-13(12)15)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2
InChIKey
PYRNSWQKFKLMLR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
70.23
TPSA
12.03

LogP / Solubility

WLOGP
4.61
MLOGP
4.06
XLogP3
4.7
Consensus LogP
4.46
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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