![CAS 1935064-61-1 5-Oxa-2,7-diazaspiro[3.4]octane-2-carboxylic acid, 6-oxo-, phenylmethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1935064-61-1.gif)
CAS RN: 1935064-61-1
5-Oxa-2,7-diazaspiro[3.4]octane-2-carboxylic acid, 6-oxo-, phenylmethyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1935064-61-1
- Purity/Analytical Methods: >99.0%
1935064-61-1 / benzyl 6-oxo-5-oxa-2,7-diazaspiro[3.4]octane-2-carboxylate
Basic Information
CAS
1935064-61-1
Multi CAS
No
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
SMILES
C1C2(CN(C2)C(=O)OCC3=CC=CC=C3)OC(=O)N1
InChI
InChI=1S/C13H14N2O4/c16-11-14-7-13(19-11)8-15(9-13)12(17)18-6-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)
InChIKey
AJDOYHCMXUUJQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.41
TPSA
67.87
LogP / Solubility
WLOGP
1.12
MLOGP
0.99
XLogP3
0.8
Consensus LogP
0.97
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
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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