![CAS 1822505-03-2 Tert-Butyl 4-Hydroxy-1-Oxa-7-Azaspiro[4.4]Nonane-7-Carboxylate(WX101854) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1822505-03-2.gif)
CAS RN: 1822505-03-2
Tert-Butyl 4-Hydroxy-1-Oxa-7-Azaspiro[4.4]Nonane-7-Carboxylate(WX101854)
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1822505-03-2
- Purity/Analytical Methods: >99.0%
1822505-03-2 / tert-butyl 4-hydroxy-1-oxa-7-azaspiro[4.4]nonane-7-carboxylate
Basic Information
CAS
1822505-03-2
Multi CAS
No
Molecular Formula
C12H21NO4
Molecular Weight
243.300000
Exact Mass
243.147058
SMILES
CC(C)(C)OC(=O)N1CCC2(C1)C(CCO2)O
InChI
InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-6-5-12(8-13)9(14)4-7-16-12/h9,14H,4-8H2,1-3H3
InChIKey
HJHRVJQXPJUTBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.73
TPSA
59
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
0.5
Consensus LogP
0.89
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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