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CAS 2331268-15-4 4,4′-(Triaz-1-ene-1,3-diyl)dibenzimidamide hydrochloride molecular structure lightbox
CAS RN: 2331268-15-4

4,4′-(Triaz-1-ene-1,3-diyl)dibenzimidamide hydrochloride

  • Product code: SSC-113037
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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: ≥97%
  • 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 2331268-15-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

2331268-15-4 / 4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;hydrochloride

Standard CAS: 2331268-15-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2331268-15-4
Multi CAS
No
Molecular Formula
C14H16ClN7
Molecular Weight
317.780000
Exact Mass
317.115571
SMILES
C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N.Cl
InChI
InChI=1S/C14H15N7.ClH/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);1H
InChIKey
GICUKDNQFYVFHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
5
Molar refractivity
90.3
TPSA
136.49

LogP / Solubility

WLOGP
2.79
MLOGP
2.47
XLogP3
2.79
Consensus LogP
2.68
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-2.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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