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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1005-31-8 / N,N-dimethyl-1-oxidopyridin-1-ium-4-amine
4-(Dimethylamino)pyridine N-Oxide | RefChem:912258 | 4-Dimethylaminopyridine N-oxide
Basic Information
CAS
1005-31-8
Multi CAS
Yes
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
CN(C)C1=CC=[N+](C=C1)[O-]
InChI
InChI=1S/C7H10N2O/c1-8(2)7-3-5-9(10)6-4-7/h3-6H,1-2H3
InChIKey
WZMNQOYCHMGCSS-UHFFFAOYSA-N
Synonyms
4-(Dimethylamino)pyridine N-Oxide
RefChem:912258
4-Dimethylaminopyridine N-oxide
4-(Dimethylamino)pyridine 1-oxide
N,N-dimethyl-1-oxidopyridin-1-ium-4-amine
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.73
TPSA
30.18
LogP / Solubility
WLOGP
0.39
MLOGP
0.33
XLogP3
-0.5
Consensus LogP
0.07
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1
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)
-3.29
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
