![CAS 299937-91-0 5-(2-Bromo-benzyl)-[1,3,4]thiadiazol-2-ylamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/299937-91-0.png)
CAS RN: 299937-91-0
5-(2-Bromo-benzyl)-[1,3,4]thiadiazol-2-ylamine
- Product code: SSC-133542
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 |
299937-91-0 / 5-[(2-bromophenyl)methyl]-1,3,4-thiadiazol-2-amine
Basic Information
CAS
299937-91-0
Multi CAS
No
Molecular Formula
BC9H8Rn3S
Molecular Weight
270.150000
Exact Mass
268.962230
InChI
InChI=1S/C9H8BrN3S/c10-7-4-2-1-3-6(7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
JIRDFPQEWPJGQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.27
TPSA
51.8
LogP / Solubility
WLOGP
2.47
MLOGP
2.19
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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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