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CAS 6943-79-9 4-(2-Methylphenyl)butanoic acid molecular structure lightbox
CAS RN: 6943-79-9

4-(2-Methylphenyl)butanoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250402 50mg / 250mg / 1g / 5g Confirm by inquiry Shandong Inquiry
  • Product code: starshine_CAS6943-79-9
  • Purity/Analytical Methods: >99.0%
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6943-79-9 / 4-(2-methylphenyl)butanoic acid

Standard CAS: 6943-79-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6943-79-9
Multi CAS
Yes
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
InChI
InChI=1S/C11H14O2/c1-9-5-2-3-6-10(9)7-4-8-11(12)13/h2-3,5-6H,4,7-8H2,1H3,(H,12,13)
InChIKey
NIFKEMVXLXJUSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.75
TPSA
37.3

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-2.1

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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