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CAS 61566-34-5 Methyl 2-(4-isobutylphenyl)propanoate molecular structure lightbox
CAS RN: 61566-34-5

Methyl 2-(4-isobutylphenyl)propanoate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250211 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: LINM916205
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61566-34-5 / methyl 2-[4-(2-methylpropyl)phenyl]propanoate

Standard CAS: 61566-34-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61566-34-5
Multi CAS
Yes
Molecular Formula
C14H20O2
Molecular Weight
220.310000
Exact Mass
220.146330
InChI
InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
InChIKey
YNZYUHPFNYBBFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
65.42
TPSA
26.3

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3.8
Consensus LogP
3.25
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-1.82

Drug-likeness / Medicinal Chemistry

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

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