![CAS 1019111-62-6 2-Bromo-5-isopropyl-[1,3,4]thiadiazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1019111-62-6.gif)
CAS RN: 1019111-62-6
2-Bromo-5-isopropyl-[1,3,4]thiadiazole
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-003022
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 | Shenzhen | Inquiry |
1019111-62-6 / 2-bromo-5-propan-2-yl-1,3,4-thiadiazole
2-bromo-5-(propan-2-yl)-1,3,4-thiadiazole | DTXSID20677531 | RefChem:257306
Basic Information
CAS
1019111-62-6
Multi CAS
No
Molecular Formula
C5H7BrN2S
Molecular Weight
207.090000
Exact Mass
205.951330
SMILES
CC(C)C1=NN=C(S1)Br
InChI
InChI=1S/C5H7BrN2S/c1-3(2)4-7-8-5(6)9-4/h3H,1-2H3
InChIKey
ONBQFBOZPYFOOQ-UHFFFAOYSA-N
Synonyms
2-bromo-5-(propan-2-yl)-1,3,4-thiadiazole
DTXSID20677531
RefChem:257306
DTXCID20628280
970-436-2
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
41.7
TPSA
25.78
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.6
Consensus LogP
2.38
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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