CAS RN: 1286753-94-3
4H-5-Thia-1,6a-diaza-pentalene-2-carboxylic acid
- Product code: SSC-035888
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 |
1286753-94-3 / 4,6-dihydropyrazolo[1,5-c][1,3]thiazole-2-carboxylic acid
Basic Information
CAS
1286753-94-3
Multi CAS
No
Molecular Formula
C6H6N2O2S
Molecular Weight
170.190000
Exact Mass
170.014999
SMILES
C1C2=CC(=NN2CS1)C(=O)O
InChI
InChI=1S/C6H6N2O2S/c9-6(10)5-1-4-2-11-3-8(4)7-5/h1H,2-3H2,(H,9,10)
InChIKey
JQUZEOOLVTXZMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
40.48
TPSA
55.12
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.4
Consensus LogP
0.63
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-3.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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