Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
1122-96-9 / 4-methoxy-1-oxidopyridin-1-ium
4-Methoxypyridine N-oxide | DTXSID30149956 | EINECS 214-367-1
Basic Information
CAS
1122-96-9
Multi CAS
Yes
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
COC1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey
BOFAIBPJCWFJFT-UHFFFAOYSA-N
Synonyms
4-Methoxypyridine N-oxide
DTXSID30149956
EINECS 214-367-1
RefChem:99674
DTXCID4072447
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
31.95
TPSA
36.17
LogP / Solubility
WLOGP
0.33
MLOGP
0.28
XLogP3
-0.7
Consensus LogP
-0.03
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
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)
-3.25
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
H302+H312+H332 (14.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (14.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
