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CAS 20637-08-5 4-(4-Methoxyphenyl)butanoic acid methyl ester molecular structure lightbox
CAS RN: 20637-08-5

4-(4-Methoxyphenyl)butanoic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS20637-08-5
  • Purity/Analytical Methods: >99.0%
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20637-08-5 / methyl 4-(4-methoxyphenyl)butanoate

Standard CAS: 20637-08-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20637-08-5
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
COC1=CC=C(C=C1)CCCC(=O)OC
InChI
InChI=1S/C12H16O3/c1-14-11-8-6-10(7-9-11)4-3-5-12(13)15-2/h6-9H,3-5H2,1-2H3
InChIKey
FEZIYDSIDIJXQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
57.95
TPSA
35.53

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
2.7
Consensus LogP
2.27
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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