CAS RN: 1199574-21-4
3,5-di(1H-imidazol-1-yl)benzoic acid
Product Availability
Choose a grade to view its available package options.
6 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250113 | 100mg | Out of stock | Inquiry | |
| Batchno.20250129 | 1g | Out of stock | Inquiry | |
| Batchno.20260530 | 1g | In stock | Shanghai, Shandong | Inquiry |
| Batchno.20250202 | 250mg | Out of stock | Inquiry | |
| Batchno.20260115 | 250mg | In stock | Shanghai, Shandong, Chongqing | Inquiry |
| Batchno.20250807 | 5g | In stock | Shandong | Inquiry |
- Product code: LINH887158
1199574-21-4 / 3,5-di(imidazol-1-yl)benzoic acid
3,5-Di(1H-imidazol-1-yl)benzoic acid | MFCD34165652 | 3,5-di(imidazol-1-yl)benzoic acid
Basic Information
CAS
1199574-21-4
Multi CAS
No
Molecular Formula
C13H10N4O2
Molecular Weight
254.240000
Exact Mass
254.080376
SMILES
C1=CN(C=N1)C2=CC(=CC(=C2)C(=O)O)N3C=CN=C3
InChI
InChI=1S/C13H10N4O2/c18-13(19)10-5-11(16-3-1-14-8-16)7-12(6-10)17-4-2-15-9-17/h1-9H,(H,18,19)
InChIKey
YVDHOUKRHSCBOE-UHFFFAOYSA-N
Synonyms
3,5-Di(1H-imidazol-1-yl)benzoic acid
MFCD34165652
3,5-di(imidazol-1-yl)benzoic acid
3,5-bis(1H-imidazol-1-yl)benzoic acid
YSZC535
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.65
TPSA
72.94
LogP / Solubility
WLOGP
1.76
MLOGP
1.55
XLogP3
0.9
Consensus LogP
1.4
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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