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CAS 122049-54-1 PHENYLPYRUVIC ACID SODIUM SALT MONOHYDRATE molecular structure lightbox
CAS RN: 122049-54-1

PHENYLPYRUVIC ACID SODIUM SALT MONOHYDRATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260520 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS122049-54-1
  • Purity/Analytical Methods: >99.0%
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122049-54-1 / sodium;2-oxo-3-phenylpropanoate;hydrate

Standard CAS: 122049-54-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122049-54-1
Multi CAS
No
Molecular Formula
C9H9NaO4
Molecular Weight
204.150000
Exact Mass
204.039853
SMILES
C1=CC=C(C=C1)CC(=O)C(=O)[O-].O.[Na+]
InChI
InChI=1S/C9H8O3.Na.H2O/c10-8(9(11)12)6-7-4-2-1-3-5-7;;/h1-5H,6H2,(H,11,12);;1H2/q;+1;/p-1
InChIKey
ABWVLWHPVBHFLQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
43.77
TPSA
88.7

LogP / Solubility

WLOGP
-4.27
MLOGP
-3.76
XLogP3
-4.27
Consensus LogP
-4.1
Log S (ESOL)
1.47
Class (ESOL)
Highly soluble
Log S (Ali)
1.85
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.2
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)
-7

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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