CAS RN: 1521-06-8
2,5-Diamino-2,5-cyclohexadiene-1,4-dione
- Product code: starshine_CAS1521-06-8
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: 1g
- Available purity: 95%+
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | 95%+ | 0 Out of Stock | Hong Kong | Inquiry |
1521-06-8 / 2,5-diaminocyclohexa-2,5-diene-1,4-dione
Basic Information
CAS
1521-06-8
Multi CAS
No
Molecular Formula
C6H6N2O2
Molecular Weight
138.120000
Exact Mass
138.042927
SMILES
C1=C(C(=O)C=C(C1=O)N)N
InChI
InChI=1S/C6H6N2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2H,7-8H2
InChIKey
VUVVIURXJWHENR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
34.55
TPSA
86.18
LogP / Solubility
WLOGP
-1.18
MLOGP
-1.04
XLogP3
-0.9
Consensus LogP
-1.04
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
0.16
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.42
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)
-4.4
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
1.5
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- CAS RN: 1522-00-5
- Product Code: starshine_CAS1522-00-5
- Purity/Analytical method: >99.0%
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