![CAS 1180112-42-8 1,7-Diazaspiro[3.5]nonane-7-carboxylic acid, 1,1-diMethylethyl ester, ethanedioate (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1180112-42-8.gif)
CAS RN: 1180112-42-8
1,7-Diazaspiro[3.5]nonane-7-carboxylic acid, 1,1-diMethylethyl ester, ethanedioate (1:1)
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.20260324 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1180112-42-8
- Purity/Analytical Methods: >99.0%
1180112-42-8 / tert-butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate;oxalic acid
tert-Butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate oxalate | 7-Boc-1,7-diaza-spiro[3.5]nonane oxalate | MFCD13185087
Basic Information
CAS
1180112-42-8
Multi CAS
Yes
Molecular Formula
C14H24N2O6
Molecular Weight
316.350000
Exact Mass
316.163436
SMILES
CC(C)(C)OC(=O)N1CCC2(CCN2)CC1.C(=O)(C(=O)O)O
InChI
InChI=1S/C12H22N2O2.C2H2O4/c1-11(2,3)16-10(15)14-8-5-12(6-9-14)4-7-13-12;3-1(4)2(5)6/h13H,4-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
HLBLCLWSYNFUSK-UHFFFAOYSA-N
Synonyms
tert-Butyl 1,7-diazaspiro[3.5]nonane-7-carboxylate oxalate
7-Boc-1,7-diaza-spiro[3.5]nonane oxalate
MFCD13185087
1,7-Diazaspiro[3.5]nonane-7-carboxylic acid, 1,1-dimethylethyl ester, ethanedioate (1:1)
7-Boc-1,7-diaza-spiro[3.5]nonane hemioxalate
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
77.66
TPSA
116.17
LogP / Solubility
WLOGP
0.91
MLOGP
0.81
XLogP3
0.91
Consensus LogP
0.88
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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