![CAS 1263296-80-5 2-DiphenylMethyl-2-azaspiro[3.3]hept-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1263296-80-5.gif)
CAS RN: 1263296-80-5
2-DiphenylMethyl-2-azaspiro[3.3]hept-5-one
- Product code: SSC-033430
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1263296-80-5 / 2-benzhydryl-2-azaspiro[3.3]heptan-7-one
Basic Information
CAS
1263296-80-5
Multi CAS
No
Molecular Formula
C19H19NO
Molecular Weight
277.400000
Exact Mass
277.146664
SMILES
C1CC2(C1=O)CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C19H19NO/c21-17-11-12-19(17)13-20(14-19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,18H,11-14H2
InChIKey
OOOVSAUNKBGABS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
82.97
TPSA
20.31
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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