![CAS 49647-11-2 1-[6-(TRITYL-AMINO)-PYRIDIN-3-YL]-ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/49647-11-2.gif)
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
49647-11-2 / 1-[6-(tritylamino)-3-pyridinyl]ethanone
Basic Information
CAS
49647-11-2
Multi CAS
No
Molecular Formula
C26H22N2O
Molecular Weight
378.500000
Exact Mass
378.173213
InChI
InChI=1S/C26H22N2O/c1-20(29)21-17-18-25(27-19-21)28-26(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,1H3,(H,27,28)
InChIKey
HSUMLJTXYCMQJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.07
TPSA
41.99
LogP / Solubility
WLOGP
5.69
MLOGP
5.03
XLogP3
5.5
Consensus LogP
5.41
Log S (ESOL)
-5.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.99
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
3
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