CAS RN: 28004-60-6
5-(2H-1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
- Product code: SSC-128557
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 | Shenzhen | Inquiry |
28004-60-6 / 5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
Basic Information
CAS
28004-60-6
Multi CAS
Yes
Molecular Formula
C9H7N3O2S
Molecular Weight
221.240000
Exact Mass
221.025898
InChI
InChI=1S/C9H7N3O2S/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKey
HPGXVMFPLXUDND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
55.88
TPSA
70.26
LogP / Solubility
WLOGP
1.52
MLOGP
1.34
XLogP3
1.5
Consensus LogP
1.45
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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