CAS RN: 279251-05-7
1H-Imidazole-4-carboxaldehyde, 2-(3-thienyl)- (9CI)
- Product code: SSC-128422
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 | Beijing | Inquiry |
279251-05-7 / 2-thiophen-3-yl-1H-imidazole-5-carbaldehyde
Basic Information
CAS
279251-05-7
Multi CAS
No
Molecular Formula
C8H6N2OS
Molecular Weight
178.210000
Exact Mass
178.020084
InChI
InChI=1S/C8H6N2OS/c11-4-7-3-9-8(10-7)6-1-2-12-5-6/h1-5H,(H,9,10)
InChIKey
QPOBTOFOWJILEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.29
TPSA
45.75
LogP / Solubility
WLOGP
1.95
MLOGP
1.71
XLogP3
1.2
Consensus LogP
1.62
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42
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 279254-14-7 Tert-Butyl 3-Bromo-5,6-Dihydrospiro[Benzo[D]Imidazo[1,2-A]Azepine-11,4′-Piperidine]-1′-Carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/279254-14-7.gif)