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CAS 7063-21-0 SodiuM 3-oxo-3-phenylpropanoate molecular structure lightbox
CAS RN: 7063-21-0

SodiuM 3-oxo-3-phenylpropanoate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260601 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Hebei Inquiry
  • Product code: starshine_CAS7063-21-0
  • Purity/Analytical Methods: >99.0%
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7063-21-0 / sodium 3-oxo-3-phenylpropanoate

Standard CAS: 7063-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7063-21-0
Multi CAS
Yes
Molecular Formula
C9H7NAO3
Molecular Weight
186.140000
Exact Mass
186.029288
InChI
InChI=1S/C9H8O3.Na/c10-8(6-9(11)12)7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+1/p-1
InChIKey
ALIIURBGZRQXFQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
40.4
TPSA
57.2

LogP / Solubility

WLOGP
-2.99
MLOGP
-2.63
XLogP3
-2.99
Consensus LogP
-2.87
Log S (ESOL)
0.74
Class (ESOL)
Highly soluble
Log S (Ali)
1.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.25
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)
-5.98

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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