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 | Shanghai | Inquiry |
220399-23-5 / 4-(5-formylthiophen-2-yl)benzonitrile
Basic Information
CAS
220399-23-5
Multi CAS
No
Molecular Formula
C12H7NOS
Molecular Weight
213.260000
Exact Mass
213.024835
SMILES
C1=CC(=CC=C1C#N)C2=CC=C(S2)C=O
InChI
InChI=1S/C12H7NOS/c13-7-9-1-3-10(4-2-9)12-6-5-11(8-14)15-12/h1-6,8H
InChIKey
AJOXIADTZVUUGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.86
TPSA
40.86
LogP / Solubility
WLOGP
3.1
MLOGP
2.73
XLogP3
2.8
Consensus LogP
2.88
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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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