CAS RN: 1121-83-1
2-Oxazolidinone,5,5-dimethyl-
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1121-83-1
- Purity/Analytical Methods: >99.0%
1121-83-1 / 5,5-dimethyl-1,3-oxazolidin-2-one
5,5-dimethyl-1,3-oxazolidin-2-one | 2-Oxazolidinone, 5,5-dimethyl- | DTXSID50149918
Basic Information
CAS
1121-83-1
Multi CAS
No
Molecular Formula
C5H9NO2
Molecular Weight
115.130000
Exact Mass
115.063329
SMILES
CC1(CNC(=O)O1)C
InChI
InChI=1S/C5H9NO2/c1-5(2)3-6-4(7)8-5/h3H2,1-2H3,(H,6,7)
InChIKey
OGUQHFXVADNTBU-UHFFFAOYSA-N
Synonyms
5,5-dimethyl-1,3-oxazolidin-2-one
2-Oxazolidinone, 5,5-dimethyl-
DTXSID50149918
NSC 135311
RefChem:264688
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.56
TPSA
38.33
LogP / Solubility
WLOGP
0.5
MLOGP
0.43
XLogP3
0.3
Consensus LogP
0.41
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-0.87
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very 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)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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