CAS RN: 28004-59-3
5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
- Product code: SSC-128556
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
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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
28004-59-3 / 5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-amine
Basic Information
CAS
28004-59-3
Multi CAS
Yes
Molecular Formula
C11H13N3O3S
Molecular Weight
267.310000
Exact Mass
267.067762
InChI
InChI=1S/C11H13N3O3S/c1-15-7-4-6(10-13-14-11(12)18-10)5-8(16-2)9(7)17-3/h4-5H,1-3H3,(H2,12,14)
InChIKey
DJSKNOBOTVECTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
69.41
TPSA
79.49
LogP / Solubility
WLOGP
1.81
MLOGP
1.6
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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