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 |
844891-03-8 / 2,5-dimethylpyrazole-3-carbothioamide
Basic Information
CAS
844891-03-8
Multi CAS
No
Molecular Formula
C6H9N3S
Molecular Weight
155.220000
Exact Mass
155.051718
InChI
InChI=1S/C6H9N3S/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
InChIKey
RVWYPAZKPYVUDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.83
TPSA
43.84
LogP / Solubility
WLOGP
0.36
MLOGP
0.31
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 844891-11-8 TERT-BUTYL 4-[4-(METHOXYCARBONYL)BENZYL]PIPERAZINE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/844891-11-8.gif)
