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CAS 3715-31-9 3-METHYL-2-OXOPENTANOIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 3715-31-9

3-METHYL-2-OXOPENTANOIC ACID SODIUM SALT

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250415 100mg Out of stock Inquiry
Batchno.20250318 250mg Out of stock Inquiry
  • Product code: starshine_CAS3715-31-9
  • Purity/Analytical Methods: >99.0%
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3715-31-9 / sodium 3-methyl-2-oxopentanoate

Standard CAS: 3715-31-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3715-31-9
Multi CAS
Yes
Molecular Formula
C6H9NAO3
Molecular Weight
152.120000
Exact Mass
152.044938
InChI
InChI=1S/C6H10O3.Na/c1-3-4(2)5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
InChIKey
SMDJDLCNOXJGKC-UHFFFAOYSA-M

Physical Properties

Physical Description
White powder; slight fruity aroma
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
29.47
TPSA
57.2

LogP / Solubility

WLOGP
-3.64
MLOGP
-3.21
XLogP3
-3.64
Consensus LogP
-3.5
Log S (ESOL)
1.71
Class (ESOL)
Highly soluble
Log S (Ali)
1.82
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.02
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)
-6.24

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
2

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