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CAS 63357-45-9 2-(N-acetylacetamido)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid molecular structure lightbox
CAS RN: 63357-45-9

2-(N-acetylacetamido)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS63357-45-9
  • Purity/Analytical Methods: >99.0%
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63357-45-9 / 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

Standard CAS: 63357-45-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
63357-45-9
Multi CAS
Yes
Molecular Formula
C12H15NO5
Molecular Weight
253.250000
Exact Mass
253.095023
InChI
InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKey
UKDKTHYZLXZOSS-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
63.6
TPSA
95.86

LogP / Solubility

WLOGP
0.53
MLOGP
0.48
XLogP3
0.1
Consensus LogP
0.37
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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