![CAS 1198604-53-3 3-Benzyl-3-azabicyclo[3.1.0]hexan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1198604-53-3.gif)
CAS RN: 1198604-53-3
3-Benzyl-3-azabicyclo[3.1.0]hexan-2-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250529 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1198604-53-3
- Purity/Analytical Methods: >99.0%
1198604-53-3 / 3-benzyl-3-azabicyclo[3.1.0]hexan-2-one
3-Benzyl-3-azabicyclo[3.1.0]hexan-2-one | 3-Azabicyclo[3.1.0]hexan-2-one, 3-(phenylmethyl)- | MFCD21099566
Basic Information
CAS
1198604-53-3
Multi CAS
Yes
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
SMILES
C1C2C1C(=O)N(C2)CC3=CC=CC=C3
InChI
InChI=1S/C12H13NO/c14-12-11-6-10(11)8-13(12)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKey
ZSWYHQBTOWUEBA-UHFFFAOYSA-N
Synonyms
3-Benzyl-3-azabicyclo[3.1.0]hexan-2-one
3-Azabicyclo[3.1.0]hexan-2-one, 3-(phenylmethyl)-
MFCD21099566
SCHEMBL10262574
DTXSID60737941
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
53.46
TPSA
20.31
LogP / Solubility
WLOGP
1.66
MLOGP
1.46
XLogP3
1.3
Consensus LogP
1.47
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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