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CAS 3540-78-1 3,3′-Dichloro-N,N’-bis(4-methoxybenzylidene)benzidine molecular structure lightbox
CAS RN: 3540-78-1

3,3′-Dichloro-N,N’-bis(4-methoxybenzylidene)benzidine

  • Product code: SSC-142397
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 3540-78-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

3540-78-1 / N-[2-chloro-4-[3-chloro-4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]-1-(4-methoxyphenyl)methanimine

Standard CAS: 3540-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3540-78-1
Multi CAS
No
Molecular Formula
C28H22CL2N2O2
Molecular Weight
489.400000
Exact Mass
488.105833
InChI
InChI=1S/C28H22Cl2N2O2/c1-33-23-9-3-19(4-10-23)17-31-27-13-7-21(15-25(27)29)22-8-14-28(26(30)16-22)32-18-20-5-11-24(34-2)12-6-20/h3-18H,1-2H3
InChIKey
JWTLKDNURNVSBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.07
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
142.39
TPSA
43.18

LogP / Solubility

WLOGP
8.18
MLOGP
7.23
XLogP3
7.3
Consensus LogP
7.57
Log S (ESOL)
-8.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
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)
0.1

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
3

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