![CAS 1160246-84-3 1-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 2-(iodoMethyl)-, 1,1-diMethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1160246-84-3.gif)
CAS RN: 1160246-84-3
1-Oxa-7-azaspiro[3.5]nonane-7-carboxylic acid, 2-(iodoMethyl)-, 1,1-diMethylethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250727 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1160246-84-3
- Purity/Analytical Methods: >99.0%
1160246-84-3 / tert-butyl 2-(iodomethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
tert-Butyl 2-(iodomethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate | tert-butyl 2-(iodomethyl)-1-oxa-7-azaspiro(3.5)nonane-7-carboxylate | RefChem:892431
Basic Information
CAS
1160246-84-3
Multi CAS
No
Molecular Formula
C13H22INO3
Molecular Weight
367.220000
Exact Mass
367.064440
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(O2)CI
InChI
InChI=1S/C13H22INO3/c1-12(2,3)18-11(16)15-6-4-13(5-7-15)8-10(9-14)17-13/h10H,4-9H2,1-3H3
InChIKey
BYWOAGRBPWRFSD-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-(iodomethyl)-1-oxa-7-azaspiro[3.5]nonane-7-carboxylate
tert-butyl 2-(iodomethyl)-1-oxa-7-azaspiro(3.5)nonane-7-carboxylate
RefChem:892431
983-483-9
MFCD12198522
Computed Properties
Structural Parameters
Heavy atom count
18
Fraction Csp3
0.92
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
78.15
TPSA
38.77
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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