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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
851208-08-7 / 5-piperazin-1-ylthiophene-2-carbaldehyde
Basic Information
CAS
851208-08-7
Multi CAS
No
Molecular Formula
C9H12N2OS
Molecular Weight
196.270000
Exact Mass
196.067034
InChI
InChI=1S/C9H12N2OS/c12-7-8-1-2-9(13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2
InChIKey
HWRCNHFGKABYGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.79
TPSA
32.34
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.23
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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