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CAS 59618-44-9 4-(3-METHYLPHENYL)-4-OXOBUTYRIC ACID molecular structure lightbox
CAS RN: 59618-44-9

4-(3-METHYLPHENYL)-4-OXOBUTYRIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251117 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS59618-44-9
  • Purity/Analytical Methods: >99.0%
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59618-44-9 / 4-(3-methylphenyl)-4-oxobutanoic acid

Standard CAS: 59618-44-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59618-44-9
Multi CAS
No
Molecular Formula
C11H12O3
Molecular Weight
192.210000
Exact Mass
192.078644
InChI
InChI=1S/C11H12O3/c1-8-3-2-4-9(7-8)10(12)5-6-11(13)14/h2-4,7H,5-6H2,1H3,(H,13,14)
InChIKey
NZHPMZMVALJALH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.38
TPSA
54.37

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
1.7
Consensus LogP
1.85
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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