![CAS 1628783-91-4 METHYL 2-OXO-3-AZABICYCLO[3.1.1]HEPTANE-1-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628783-91-4.gif)
CAS RN: 1628783-91-4
METHYL 2-OXO-3-AZABICYCLO[3.1.1]HEPTANE-1-CARBOXYLATE
- Product code: SSC-070354
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: 3
- 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.
1628783-91-4 / methyl 2-oxo-3-azabicyclo[3.1.1]heptane-1-carboxylate
Basic Information
CAS
1628783-91-4
Multi CAS
No
Molecular Formula
C8H11NO3
Molecular Weight
169.180000
Exact Mass
169.073893
SMILES
COC(=O)C12CC(C1)CNC2=O
InChI
InChI=1S/C8H11NO3/c1-12-7(11)8-2-5(3-8)4-9-6(8)10/h5H,2-4H2,1H3,(H,9,10)
InChIKey
VEGCJUISTCIAGN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.18
TPSA
55.4
LogP / Solubility
WLOGP
-0.31
MLOGP
-0.28
XLogP3
-0.1
Consensus LogP
-0.23
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.62
Class (SILICOS-IT)
Very 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)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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