![CAS 1272755-85-7 3-(3-BroMophenyl)-1,4-diazaspiro[4.4]nonan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1272755-85-7.gif)
CAS RN: 1272755-85-7
3-(3-BroMophenyl)-1,4-diazaspiro[4.4]nonan-2-one
- Product code: SSC-034770
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1272755-85-7 / 2-(3-bromophenyl)-1,4-diazaspiro[4.4]nonan-3-one
Basic Information
CAS
1272755-85-7
Multi CAS
No
Molecular Formula
C13H15BrN2O
Molecular Weight
295.170000
Exact Mass
294.036780
SMILES
C1CCC2(C1)NC(C(=O)N2)C3=CC(=CC=C3)Br
InChI
InChI=1S/C13H15BrN2O/c14-10-5-3-4-9(8-10)11-12(17)16-13(15-11)6-1-2-7-13/h3-5,8,11,15H,1-2,6-7H2,(H,16,17)
InChIKey
BOOFRKQRROOKSN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.36
TPSA
41.13
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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