CAS RN: 134716-46-4
Carbamic acid, (2-ethenylcyclopropyl)-, 1,1-dimethylethyl ester (9CI)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS134716-46-4
- Purity/Analytical Methods: >99.0%
134716-46-4 / tert-butyl N-(2-ethenylcyclopropyl)carbamate
Basic Information
CAS
134716-46-4
Multi CAS
No
Molecular Formula
C10H17NO2
Molecular Weight
183.250000
Exact Mass
183.125929
SMILES
CC(C)(C)OC(=O)NC1CC1C=C
InChI
InChI=1S/C10H17NO2/c1-5-7-6-8(7)11-9(12)13-10(2,3)4/h5,7-8H,1,6H2,2-4H3,(H,11,12)
InChIKey
ROFOIYIUNVJFOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.7
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.46
TPSA
38.33
LogP / Solubility
WLOGP
2.09
MLOGP
1.83
XLogP3
2
Consensus LogP
1.97
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.36
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
2.5
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![CAS 134796-34-2 3-[(4-CHLOROBENZYL)THIO]-1H-1,2,4-TRIAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/134796-34-2.gif)
