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CAS 13959-24-5 (E)-[(2E,4E)-5-anilinopenta-2,4-dienylidene]-phenylazanium:chloride molecular structure lightbox
CAS RN: 13959-24-5

(E)-[(2E,4E)-5-anilinopenta-2,4-dienylidene]-phenylazanium:chloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250730 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13959-24-5
  • Purity/Analytical Methods: >99.0%
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13959-24-5 / N-[(1E,3E)-5-phenyliminopenta-1,3-dienyl]aniline;hydrochloride

Standard CAS: 13959-24-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13959-24-5
Multi CAS
No
Molecular Formula
C17H17ClN2
Molecular Weight
284.800000
Exact Mass
284.108026
SMILES
C1=CC=C(C=C1)N/C=C/C=C/C=NC2=CC=CC=C2.Cl
InChI
InChI=1S/C17H16N2.ClH/c1-4-10-16(11-5-1)18-14-8-3-9-15-19-17-12-6-2-7-13-17;/h1-15,18H;1H/b9-3+,14-8+,19-15?;
InChIKey
VUCMMJBDNXZQDJ-ZUJIUJENSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.19
TPSA
24.39

LogP / Solubility

WLOGP
4.99
MLOGP
4.4
XLogP3
4.99
Consensus LogP
4.79
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble

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)
-0.91

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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