CAS RN: 222987-21-5
4-(2-AMINOPYRIMIDIN-5-YL)BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251031 | 100mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
| Batchno.20251110 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan | Inquiry |
| Batchno.20251007 | 250mg | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
| Batchno.20251207 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS222987-21-5
- Purity/Analytical Methods: >99.0%
222987-21-5 / 4-(2-aminopyrimidin-5-yl)benzoic acid
Basic Information
CAS
222987-21-5
Multi CAS
No
Molecular Formula
C11H9N3O2
Molecular Weight
215.210000
Exact Mass
215.069477
SMILES
C1=CC(=CC=C1C2=CN=C(N=C2)N)C(=O)O
InChI
InChI=1S/C11H9N3O2/c12-11-13-5-9(6-14-11)7-1-3-8(4-2-7)10(15)16/h1-6H,(H,15,16)(H2,12,13,14)
InChIKey
AHHQGKDKFINLBL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.84
TPSA
89.1
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1
Consensus LogP
1.22
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
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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