![CAS 2227206-53-1 benzyl N-{3-azabicyclo[4.1.0]heptan-6-yl}carbamate hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2227206-53-1.gif)
CAS RN: 2227206-53-1
benzyl N-{3-azabicyclo[4.1.0]heptan-6-yl}carbamate hydrochloride
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 100mg | Out of stock | 1 business days | Inquiry |
- Product code: starshine_CAS2227206-53-1
- Purity/Analytical Methods: >99.0%
2227206-53-1 / benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate;hydrochloride
Basic Information
CAS
2227206-53-1
Multi CAS
No
Molecular Formula
C14H19ClN2O2
Molecular Weight
282.760000
Exact Mass
282.113506
SMILES
C1CNCC2C1(C2)NC(=O)OCC3=CC=CC=C3.Cl
InChI
InChI=1S/C14H18N2O2.ClH/c17-13(18-10-11-4-2-1-3-5-11)16-14-6-7-15-9-12(14)8-14;/h1-5,12,15H,6-10H2,(H,16,17);1H
InChIKey
UKLHCGGORLBRES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.34
TPSA
50.36
LogP / Solubility
WLOGP
2.09
MLOGP
1.85
XLogP3
2.09
Consensus LogP
2.01
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly 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)
-2.96
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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