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CAS 78036-47-2 (N1Z,N2Z)-N1,N2-Bis(4-Bromobenzylidene)Ethane-1,2-Diamine molecular structure lightbox
CAS RN: 78036-47-2

(N1Z,N2Z)-N1,N2-Bis(4-Bromobenzylidene)Ethane-1,2-Diamine

  • Product code: SSC-187576
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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: 1g
  • Available purity: ≥95%
  • 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 78036-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

78036-47-2 / 1-(4-bromophenyl)-N-[2-[(4-bromophenyl)methylideneamino]ethyl]methanimine

Standard CAS: 78036-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78036-47-2
Multi CAS
No
Molecular Formula
C16H14BR2N2
Molecular Weight
394.100000
Exact Mass
393.950320
InChI
InChI=1S/C16H14Br2N2/c17-15-5-1-13(2-6-15)11-19-9-10-20-12-14-3-7-16(18)8-4-14/h1-8,11-12H,9-10H2
InChIKey
KWBCCHOPTKQWPN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
93.21
TPSA
24.72

LogP / Solubility

WLOGP
4.75
MLOGP
4.2
XLogP3
4.2
Consensus LogP
4.38
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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