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CAS 420095-74-5 2-KETO-3-METHYLBUTYRIC ACID-13C5, 3-D1 SODIUM SALT molecular structure lightbox
CAS RN: 420095-74-5

2-KETO-3-METHYLBUTYRIC ACID-13C5, 3-D1 SODIUM SALT

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS420095-74-5
  • Purity/Analytical Methods: >99.0%
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420095-74-5 / sodium 3-deuterio-3-(113C)methyl-2-oxo(1,2,3,4-13C4)butanoate

Standard CAS: 420095-74-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
420095-74-5
Multi CAS
Yes
Molecular Formula
C5H7NAO3
Molecular Weight
144.067000
Exact Mass
144.052339
InChI
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1,3+1D,4+1,5+1;
InChIKey
WIQBZDCJCRFGKA-MLIDLTAPSA-M

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
24.85
TPSA
57.2

LogP / Solubility

WLOGP
-4.03
MLOGP
-3.56
XLogP3
-4.03
Consensus LogP
-3.87
Log S (ESOL)
1.98
Class (ESOL)
Highly soluble
Log S (Ali)
2.22
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.55
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)
-6.43

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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