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CAS 15280-31-6 4-Diazo-N-benzyl-N-ethylaniline Chloride Zinc Chloride molecular structure lightbox
CAS RN: 15280-31-6

4-Diazo-N-benzyl-N-ethylaniline Chloride Zinc Chloride

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Batchno.20251028 5g In stock Inquiry
  • Product code: ICTD0138
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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15280-31-6 / zinc;bis(4-[benzyl(ethyl)amino]benzenediazonium);tetrachloride

Standard CAS: 15280-31-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15280-31-6
Multi CAS
No
Molecular Formula
C30H32Cl4N6Zn
Molecular Weight
683.800000
Exact Mass
682.070447
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)[N+]#N.CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)[N+]#N.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChI
InChI=1S/2C15H16N3.4ClH.Zn/c2*1-2-18(12-13-6-4-3-5-7-13)15-10-8-14(17-16)9-11-15;;;;;/h2*3-11H,2,12H2,1H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
GZWAXOPGCCVFJG-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.2
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
148.7
TPSA
62.78

LogP / Solubility

WLOGP
-3.59
MLOGP
-3.1
XLogP3
-3.59
Consensus LogP
-3.43
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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