![CAS 84060-08-2 1,2-DIHYDRO-2-OXO-SPIRO[4H-3,1-BENZOXAZINE-4,4′-PIPERIDINE]-1′-CARBOXYLIC ACID 1,1-DIMETHYL ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/84060-08-2.gif)
CAS RN: 84060-08-2
1,2-DIHYDRO-2-OXO-SPIRO[4H-3,1-BENZOXAZINE-4,4′-PIPERIDINE]-1′-CARBOXYLIC ACID 1,1-DIMETHYL ETHYL ESTER
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS84060-08-2
- Purity/Analytical Methods: >99.0%
84060-08-2 / tert-butyl 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
Basic Information
CAS
84060-08-2
Multi CAS
No
Molecular Formula
C17H22N2O4
Molecular Weight
318.400000
Exact Mass
318.157957
InChI
InChI=1S/C17H22N2O4/c1-16(2,3)23-15(21)19-10-8-17(9-11-19)12-6-4-5-7-13(12)18-14(20)22-17/h4-7H,8-11H2,1-3H3,(H,18,20)
InChIKey
XJSGYDPAFSJFQE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.26
TPSA
67.87
LogP / Solubility
WLOGP
3.47
MLOGP
3.07
XLogP3
2.3
Consensus LogP
2.95
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
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
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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