CAS RN: 87976-71-4
PYRUVIC ACID, SODIUM SALT (1-13C)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS87976-71-4
- Purity/Analytical Methods: >99.0%
87976-71-4 / sodium 2-oxopropanoate
Basic Information
CAS
87976-71-4
Multi CAS
Yes
Molecular Formula
C3H3NAO3
Molecular Weight
110.040000
Exact Mass
109.997988
InChI
InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i3+1;
InChIKey
DAEPDZWVDSPTHF-FJUFCODESA-M
Physical Properties
Physical Description
Liquid; Dry Powder
White to pale yellow powder
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
15.69
TPSA
57.2
LogP / Solubility
WLOGP
-4.67
MLOGP
-4.12
XLogP3
-4.67
Consensus LogP
-4.49
Log S (ESOL)
2.49
Class (ESOL)
Highly soluble
Log S (Ali)
2.91
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.38
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)
-6.71
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
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