![CAS 2137703-45-6 tert-butyl N-[3-(bromomethyl)bicyclo[1.1.1]pentan-1-yl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2137703-45-6.png)
CAS RN: 2137703-45-6
tert-butyl N-[3-(bromomethyl)bicyclo[1.1.1]pentan-1-yl]carbamate
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251018 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS2137703-45-6
- Purity/Analytical Methods: >99.0%
2137703-45-6 / tert-butyl N-[3-(bromomethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
Basic Information
CAS
2137703-45-6
Multi CAS
No
Molecular Formula
C11H18BrNO2
Molecular Weight
276.170000
Exact Mass
275.052090
SMILES
CC(C)(C)OC(=O)NC12CC(C1)(C2)CBr
InChI
InChI=1S/C11H18BrNO2/c1-9(2,3)15-8(14)13-11-4-10(5-11,6-11)7-12/h4-7H2,1-3H3,(H,13,14)
InChIKey
MODSMOOZXDCUKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.18
TPSA
38.33
LogP / Solubility
WLOGP
2.83
MLOGP
2.5
XLogP3
2.3
Consensus LogP
2.54
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly 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)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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