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: 1g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 2 In Stock | Shanghai | Inquiry |
1003-67-4 / 4-methyl-1-oxidopyridin-1-ium
4-Picoline N-oxide | 4-Methylpyridine N-oxide | 4-Methylpyridine 1-oxide
Basic Information
CAS
1003-67-4
Multi CAS
Yes
Molecular Formula
C6H7NO
Molecular Weight
109.130000
Exact Mass
109.052764
SMILES
CC1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey
IWYYIZOHWPCALJ-UHFFFAOYSA-N
Synonyms
4-Picoline N-oxide
4-Methylpyridine N-oxide
4-Methylpyridine 1-oxide
Pyridine, 4-methyl-, 1-oxide
4-Picoline 1-oxide
Physical Properties
Physical Description
Light brown hygroscopic crystalline powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
30.14
TPSA
26.94
LogP / Solubility
WLOGP
0.63
MLOGP
0.54
XLogP3
0.2
Consensus LogP
0.46
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-0.91
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
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)
-2.94
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 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.7%): 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
