![CAS 1200131-53-8 7-(4-broMobenzyl)-2-oxa-7-azaspiro[3.5]nonane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1200131-53-8.gif)
CAS RN: 1200131-53-8
7-(4-broMobenzyl)-2-oxa-7-azaspiro[3.5]nonane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 100mg / 250mg / 500mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS1200131-53-8
- Purity/Analytical Methods: >99.0%
1200131-53-8 / 7-[(4-bromophenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
7-(4-Bromobenzyl)-2-oxa-7-azaspiro[3.5]nonane | 7-[(4-bromophenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane | MFCD29035131
Basic Information
CAS
1200131-53-8
Multi CAS
No
Molecular Formula
C14H18BrNO
Molecular Weight
296.200000
Exact Mass
295.057180
SMILES
C1CN(CCC12COC2)CC3=CC=C(C=C3)Br
InChI
InChI=1S/C14H18BrNO/c15-13-3-1-12(2-4-13)9-16-7-5-14(6-8-16)10-17-11-14/h1-4H,5-11H2
InChIKey
PQTRBDPDPJHTTF-UHFFFAOYSA-N
Synonyms
7-(4-Bromobenzyl)-2-oxa-7-azaspiro[3.5]nonane
7-[(4-bromophenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
MFCD29035131
SCHEMBL1891985
PQTRBDPDPJHTTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
71.91
TPSA
12.47
LogP / Solubility
WLOGP
3.06
MLOGP
2.71
XLogP3
2.7
Consensus LogP
2.82
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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