CAS RN: 17616-04-5
4-(1-Imidazolyl)benzoic Acid
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.20260501 | 250mg / 2g / 10g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: SSC-077194
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5g, 1g, 25g, 0.1g, 0.25g, 10g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Shanghai | Inquiry |
| 1g | >95% | 4 In Stock | Shenzhen | Inquiry |
| 25g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 0.25g | >95% | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >95% | 0 Out of Stock | Beijing | Inquiry |
17616-04-5 / 4-imidazol-1-ylbenzoic acid
Basic Information
CAS
17616-04-5
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
SMILES
C1=CC(=CC=C1C(=O)O)N2C=CN=C2
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
InChIKey
LFIDZIWWYNTQOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.52
TPSA
55.12
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1.2
Consensus LogP
1.38
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
