CAS RN: 2231663-21-9
(S)-tert-butyl (1,4-dioxan-2-yl)methylcarbamate
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2231663-21-9
- Purity/Analytical Methods: >99.0%
2231663-21-9 / tert-butyl N-[(2S)-1,4-dioxan-2-yl]-N-methylcarbamate
Basic Information
CAS
2231663-21-9
Multi CAS
No
Molecular Formula
C10H19NO4
Molecular Weight
217.260000
Exact Mass
217.131408
SMILES
CC(C)(C)OC(=O)N(C)[C@@H]1COCCO1
InChI
InChI=1S/C10H19NO4/c1-10(2,3)15-9(12)11(4)8-7-13-5-6-14-8/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKey
VESBLQCTDXRDKH-QMMMGPOBSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
54.56
TPSA
48
LogP / Solubility
WLOGP
1.23
MLOGP
1.08
XLogP3
0.8
Consensus LogP
1.04
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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