![CAS 1223573-43-0 1-Benzyl-1,6-diazaspiro[3.3]heptane oxalate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1223573-43-0.gif)
CAS RN: 1223573-43-0
1-Benzyl-1,6-diazaspiro[3.3]heptane oxalate
- Product code: SSC-025312
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1223573-43-0 / bis(1-benzyl-1,6-diazaspiro[3.3]heptane);oxalic acid
Basic Information
CAS
1223573-43-0
Multi CAS
No
Molecular Formula
C26H34N4O4
Molecular Weight
466.600000
Exact Mass
466.258006
SMILES
C1CN(C12CNC2)CC3=CC=CC=C3.C1CN(C12CNC2)CC3=CC=CC=C3.C(=O)(C(=O)O)O
InChI
InChI=1S/2C12H16N2.C2H2O4/c2*1-2-4-11(5-3-1)8-14-7-6-12(14)9-13-10-12;3-1(4)2(5)6/h2*1-5,13H,6-10H2;(H,3,4)(H,5,6)
InChIKey
HVUDRUUOMXDHMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
129.41
TPSA
105.14
LogP / Solubility
WLOGP
1.62
MLOGP
1.46
XLogP3
1.62
Consensus LogP
1.57
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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