CAS RN: 1245792-51-1
BCI
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250608 | 1ml | In stock | Inquiry |
- Product code: SSC-028527
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1245792-51-1 / (2E)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
Basic Information
CAS
1245792-51-1
Multi CAS
No
Molecular Formula
C22H23NO
Molecular Weight
317.400000
Exact Mass
317.177964
SMILES
C1CCC(CC1)NC\2C3=CC=CC=C3C(=O)/C2=C/C4=CC=CC=C4
InChI
InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/b20-15+
InChIKey
XJDKPLZUXCIMIS-HMMYKYKNSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.94
TPSA
29.1
LogP / Solubility
WLOGP
4.93
MLOGP
4.35
XLogP3
4.7
Consensus LogP
4.66
Log S (ESOL)
-5.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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