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CAS 107257-20-5 rac-4′-Methyl Ketoprofen molecular structure lightbox
CAS RN: 107257-20-5

rac-4′-Methyl Ketoprofen

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260319 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS107257-20-5
  • Purity/Analytical Methods: >99.0%
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107257-20-5 / 2-[3-(4-methylbenzoyl)phenyl]propanoic acid

2-[3-(4-Methylbenzoyl)phenyl]propanoic acid | 2-(3-(4-Methylbenzoyl)phenyl)propanoic acid | UNII-V4267UCZ9S

Standard CAS: 107257-20-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
107257-20-5
Multi CAS
No
Molecular Formula
C17H16O3
Molecular Weight
268.310000
Exact Mass
268.109944
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)C(C)C(=O)O
InChI
InChI=1S/C17H16O3/c1-11-6-8-13(9-7-11)16(18)15-5-3-4-14(10-15)12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)
InChIKey
PXERNXYPPAUBJI-UHFFFAOYSA-N
Synonyms
2-[3-(4-Methylbenzoyl)phenyl]propanoic acid 2-(3-(4-Methylbenzoyl)phenyl)propanoic acid UNII-V4267UCZ9S V4267UCZ9S Ketoprofen specified impurity D [EP]

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
77.1
TPSA
54.37

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.5
Consensus LogP
3.31
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501

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