CAS RN: 220243-54-9
Carbamic acid, (3-oxiranylpropyl)-, 1,1-dimethylethyl ester (9CI)
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS220243-54-9
- Purity/Analytical Methods: >99.0%
220243-54-9 / tert-butyl N-[3-(oxiran-2-yl)propyl]carbamate
Basic Information
CAS
220243-54-9
Multi CAS
No
Molecular Formula
C10H19NO3
Molecular Weight
201.260000
Exact Mass
201.136493
SMILES
CC(C)(C)OC(=O)NCCCC1CO1
InChI
InChI=1S/C10H19NO3/c1-10(2,3)14-9(12)11-6-4-5-8-7-13-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKey
WAUPLTBYJNZQJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.21
TPSA
50.86
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.49
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-2.75
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
2
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