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CAS 78650-21-2 2-Aminobenzo[4,5]imidazo[1,2-a][1,3,5]triazine-4(3H)-thione molecular structure lightbox
CAS RN: 78650-21-2

2-Aminobenzo[4,5]imidazo[1,2-a][1,3,5]triazine-4(3H)-thione

  • Product code: SSC-188002
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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: 5g
  • 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 78650-21-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

78650-21-2 / 2-amino-10H-[1,3,5]triazino[1,2-a]benzimidazole-4-thione

Standard CAS: 78650-21-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78650-21-2
Multi CAS
No
Molecular Formula
C9H7N5S
Molecular Weight
217.250000
Exact Mass
217.042216
InChI
InChI=1S/C9H7N5S/c10-7-12-8-11-5-3-1-2-4-6(5)14(8)9(15)13-7/h1-4H,(H3,10,11,12,13,15)
InChIKey
JDMOOYOHGBNQDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
13
H-bond acceptors
5
H-bond donors
2
Molar refractivity
60.09
TPSA
72

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
0.6
Consensus LogP
1.15
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

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

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