CAS RN: 216959-91-0
4-(Pyrimidin-5-yl)benzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250211 | 1g | Out of stock | Inquiry | |
| Batchno.20250828 | 250mg | In stock | Shanghai, Wuhan | Inquiry |
| Batchno.20260324 | 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong, Chongqing | Inquiry |
| Batchno.20260318 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
- Product code: SSC-104390
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
216959-91-0 / 4-pyrimidin-5-ylbenzoic acid
Basic Information
CAS
216959-91-0
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
SMILES
C1=CC(=CC=C1C2=CN=CN=C2)C(=O)O
InChI
InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChIKey
CCBKADQVSXLSDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.43
TPSA
63.08
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.4
Consensus LogP
1.62
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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