CAS RN: 198084-12-7
4-(PYRIMIDIN-5-YL)BENZALDEHYDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250228 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-093364
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
198084-12-7 / 4-pyrimidin-5-ylbenzaldehyde
Basic Information
CAS
198084-12-7
Multi CAS
No
Molecular Formula
C11H8N2O
Molecular Weight
184.190000
Exact Mass
184.063663
SMILES
C1=CC(=CC=C1C=O)C2=CN=CN=C2
InChI
InChI=1S/C11H8N2O/c14-7-9-1-3-10(4-2-9)11-5-12-8-13-6-11/h1-8H
InChIKey
BXNXTOLXLPQMHS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.86
TPSA
42.85
LogP / Solubility
WLOGP
1.96
MLOGP
1.72
XLogP3
1.3
Consensus LogP
1.66
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.45
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501
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