CAS RN: 168297-84-5
(S)-Phenyl superquat
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251023 | 100mg / 250mg / 500mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS168297-84-5
- Purity/Analytical Methods: >99.0%
168297-84-5 / (4S)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
Basic Information
CAS
168297-84-5
Multi CAS
No
Molecular Formula
C11H13NO2
Molecular Weight
191.230000
Exact Mass
191.094629
SMILES
CC1([C@@H](NC(=O)O1)C2=CC=CC=C2)C
InChI
InChI=1S/C11H13NO2/c1-11(2)9(12-10(13)14-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3,(H,12,13)/t9-/m0/s1
InChIKey
HSQRCAULDOQKPF-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.88
TPSA
38.33
LogP / Solubility
WLOGP
2.25
MLOGP
1.98
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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