CAS RN: 13602-12-5
Isonicotinic Acid N-Oxide
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250822 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: SSC-044639
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, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 1
- 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.
13602-12-5 / 1-oxidopyridin-1-ium-4-carboxylic acid
Basic Information
CAS
13602-12-5
Multi CAS
No
Molecular Formula
C6H5NO3
Molecular Weight
139.110000
Exact Mass
139.026943
SMILES
C1=C[N+](=CC=C1C(=O)O)[O-]
InChI
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey
QCWTWMJMLSKQCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
32.36
TPSA
64.24
LogP / Solubility
WLOGP
0.02
MLOGP
0.01
XLogP3
-0.6
Consensus LogP
-0.19
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
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
H315 (67.2%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (67.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (65.7%): 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
