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CAS 17734-38-2 5-Phenylvaleric acid ethyl ester molecular structure lightbox
CAS RN: 17734-38-2

5-Phenylvaleric acid ethyl ester

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1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260315 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS17734-38-2
  • Purity/Analytical Methods: >99.0%
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17734-38-2 / ethyl 5-phenylpentanoate

Standard CAS: 17734-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17734-38-2
Multi CAS
No
Molecular Formula
C13H18O2
Molecular Weight
206.280000
Exact Mass
206.130680
SMILES
CCOC(=O)CCCCC1=CC=CC=C1
InChI
InChI=1S/C13H18O2/c1-2-15-13(14)11-7-6-10-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3
InChIKey
QCHDRUGIAZBPGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
60.63
TPSA
26.3

LogP / Solubility

WLOGP
2.96
MLOGP
2.61
XLogP3
3.4
Consensus LogP
2.99
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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