![CAS 87572-02-9 7-(chloromethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one(SALTDATA: FREE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87572-02-9.gif)
CAS RN: 87572-02-9
7-(chloromethyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one(SALTDATA: FREE)
- Product code: SSC-197694
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 | Shanghai | Inquiry |
87572-02-9 / 7-(chloromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
Basic Information
CAS
87572-02-9
Multi CAS
No
Molecular Formula
C6H4CLN3OS
Molecular Weight
201.630000
Exact Mass
200.976361
InChI
InChI=1S/C6H4ClN3OS/c7-2-4-1-5(11)10-6(9-4)12-3-8-10/h1,3H,2H2
InChIKey
ZWFLCUVUUVPDLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
46.69
TPSA
47.26
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
0.6
Consensus LogP
0.76
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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