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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
81998-03-0 / 4-methyl-2-(4-methyl-2-pyridinyl)-1-oxidopyridin-1-ium
Basic Information
CAS
81998-03-0
Multi CAS
No
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
InChI
InChI=1S/C12H12N2O/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14(12)15/h3-8H,1-2H3
InChIKey
VNSKKRAUVGCMPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.11
TPSA
39.83
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
1.2
Consensus LogP
1.65
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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Di-tert-butylphosphine
- CAS RN: 819-19-2
- Product Code: starshine_CAS819-19-2
- Purity/Analytical method: >99.0%
