CAS RN: 2013-26-5
Sodium 2-Oxobutyrate
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: ICTK0040
- Purity/Analytical Methods: >98.0%(T)
2013-26-5 / sodium 2-oxobutanoate
Basic Information
CAS
2013-26-5
Multi CAS
No
Molecular Formula
C4H5NaO3
Molecular Weight
124.070000
Exact Mass
124.013638
SMILES
CCC(=O)C(=O)[O-].[Na+]
InChI
InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1
InChIKey
SUAMAHKUSIHRMR-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
20.3
TPSA
57.2
LogP / Solubility
WLOGP
-4.28
MLOGP
-3.78
XLogP3
-4.28
Consensus LogP
-4.11
Log S (ESOL)
2.22
Class (ESOL)
Highly soluble
Log S (Ali)
2.51
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.85
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.52
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
1.5
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
