![CAS 2166952-44-7 benzyl (3-formylbicyclo[1.1.1]pentan-1-yl)carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2166952-44-7.png)
CAS RN: 2166952-44-7
benzyl (3-formylbicyclo[1.1.1]pentan-1-yl)carbamate
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.20250408 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2166952-44-7
- Purity/Analytical Methods: >99.0%
2166952-44-7 / benzyl N-(3-formyl-1-bicyclo[1.1.1]pentanyl)carbamate
Basic Information
CAS
2166952-44-7
Multi CAS
No
Molecular Formula
C14H15NO3
Molecular Weight
245.270000
Exact Mass
245.105193
SMILES
C1C2(CC1(C2)NC(=O)OCC3=CC=CC=C3)C=O
InChI
InChI=1S/C14H15NO3/c16-10-13-7-14(8-13,9-13)15-12(17)18-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,17)
InChIKey
GVZYCBBXQISDCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.84
TPSA
55.4
LogP / Solubility
WLOGP
2.03
MLOGP
1.8
XLogP3
1.2
Consensus LogP
1.68
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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