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CAS 1128-13-8 2,3,5,6-tetraaminocyclohexa-2,5-diene-1,4-dione molecular structure lightbox
CAS RN: 1128-13-8

2,3,5,6-tetraaminocyclohexa-2,5-diene-1,4-dione

Product Availability

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9 package records9 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251223 100mg In stock Inquiry
Batchno.20260403 1g In stock Inquiry
Batchno.20250305 250mg In stock Inquiry
Batchno.20251207 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260501 100mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250424 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250604 250mg In stock Shanghai, Shenzhen, Wuhan Inquiry
Batchno.20250114 25g In stock Shanghai Inquiry
Batchno.20251104 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS1128-13-8
  • Purity/Analytical Methods: >99.0%
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1128-13-8 / 2,3,5,6-tetraaminocyclohexa-2,5-diene-1,4-dione

2,3,5,6-Tetraaminocyclohexa-2,5-diene-1,4-dione | DTXSID10509655 | RefChem:1059226

Standard CAS: 1128-13-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1128-13-8
Multi CAS
Yes
Molecular Formula
C6H8N4O2
Molecular Weight
168.150000
Exact Mass
168.064726
SMILES
C1(=C(C(=O)C(=C(C1=O)N)N)N)N
InChI
InChI=1S/C6H8N4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h7-10H2
InChIKey
DNHCPEFCQYRQQN-UHFFFAOYSA-N
Synonyms
2,3,5,6-Tetraaminocyclohexa-2,5-diene-1,4-dione DTXSID10509655 RefChem:1059226 DTXCID40460462 116-953-1

Computed Properties

Structural Parameters

Heavy atom count
12
H-bond acceptors
6
H-bond donors
4
Molar refractivity
40.82
TPSA
138.22

LogP / Solubility

WLOGP
-2.6
MLOGP
-2.3
XLogP3
-1.9
Consensus LogP
-2.27
Log S (ESOL)
0.76
Class (ESOL)
Highly soluble
Log S (Ali)
0.94
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.41
Class (SILICOS-IT)
Highly 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)
-5.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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